Molecule SMILES: CC1=CNC(=O)C1CO
Rotational constants A, B, C (GHz): 2.27125, 1.57016, 0.97677
Dipole moment mu (Debye): 4.5805
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1190.0455
Zero-point vibrational energy (Hartree): 0.147973
Internal energy at 0 K (Hartree): -439.135779
Internal energy at 298.15 K (Hartree): -439.126993
Enthalpy at 298.15 K (Hartree): -439.126049
Free energy at 298.15 K (Hartree): -439.16921
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1781.9191095391
Atomization energy at 298.15 K (kcal/mol): -1792.4035299111
Atomization enthalpy at 298.15 K (kcal/mol): -1802.479441924
Atomization free energy at 298.15 K (kcal/mol): -1659.763815036