Molecule SMILES: [O-]C(=O)CC1CC(=[NH2+])N1
Rotational constants A, B, C (GHz): 4.39368, 0.9019, 0.78553
Dipole moment mu (Debye): 8.269
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1399.5402
Zero-point vibrational energy (Hartree): 0.136402
Internal energy at 0 K (Hartree): -455.180729
Internal energy at 298.15 K (Hartree): -455.172124
Enthalpy at 298.15 K (Hartree): -455.17118
Free energy at 298.15 K (Hartree): -455.214383
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1661.5214677451
Atomization energy at 298.15 K (kcal/mol): -1671.2302869931
Atomization enthalpy at 298.15 K (kcal/mol): -1680.713203001
Atomization free energy at 298.15 K (kcal/mol): -1545.8834817161