Molecule SMILES: NC(=[NH2+])N1[CH-]C(=O)C=C1
Rotational constants A, B, C (GHz): 4.1244, 1.09626, 0.8794
Dipole moment mu (Debye): 10.0492
Isotropic polarizability alpha (Bohr^3): 90.56
HOMO energy (Hartree): -0.1482
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1091
Electronic spatial extent r2 (Bohr^2): 1250.1725
Zero-point vibrational energy (Hartree): 0.124506
Internal energy at 0 K (Hartree): -434.060449
Internal energy at 298.15 K (Hartree): -434.051995
Enthalpy at 298.15 K (Hartree): -434.051051
Free energy at 298.15 K (Hartree): -434.093058
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1574.116366644
Atomization energy at 298.15 K (kcal/mol): -1583.031387007
Atomization enthalpy at 298.15 K (kcal/mol): -1591.92130701
Atomization free energy at 298.15 K (kcal/mol): -1464.456031349