Molecule SMILES: CC(=[NH2+])N1CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.66212, 1.63445, 1.34566
Dipole moment mu (Debye): 2.4269
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 998.277
Zero-point vibrational energy (Hartree): 0.136249
Internal energy at 0 K (Hartree): -455.165932
Internal energy at 298.15 K (Hartree): -455.157932
Enthalpy at 298.15 K (Hartree): -455.156988
Free energy at 298.15 K (Hartree): -455.198042
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -1652.236217072
Atomization energy at 298.15 K (kcal/mol): -1662.3246792651
Atomization enthalpy at 298.15 K (kcal/mol): -1671.807595273
Atomization free energy at 298.15 K (kcal/mol): -1535.629357147