Molecule SMILES: N=C1CC(CO1)NC=O
Rotational constants A, B, C (GHz): 4.13861, 0.98686, 0.92047
Dipole moment mu (Debye): 0.9646
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1271.5813
Zero-point vibrational energy (Hartree): 0.137333
Internal energy at 0 K (Hartree): -455.190239
Internal energy at 298.15 K (Hartree): -455.181838
Enthalpy at 298.15 K (Hartree): -455.180894
Free energy at 298.15 K (Hartree): -455.224649
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1667.4890783351
Atomization energy at 298.15 K (kcal/mol): -1677.3259094191
Atomization enthalpy at 298.15 K (kcal/mol): -1686.808825427
Atomization free energy at 298.15 K (kcal/mol): -1552.32548911