Molecule SMILES: CC1=CNC(=O)CC1O
Rotational constants A, B, C (GHz): 2.85652, 1.32831, 1.02631
Dipole moment mu (Debye): 3.4345
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1177.8246
Zero-point vibrational energy (Hartree): 0.148188
Internal energy at 0 K (Hartree): -439.13915
Internal energy at 298.15 K (Hartree): -439.130366
Enthalpy at 298.15 K (Hartree): -439.129422
Free energy at 298.15 K (Hartree): -439.172528
Heat capacity at 298.15 K (cal/mol K): 33.083
Atomization energy at 0 K (kcal/mol): -1784.034442378
Atomization energy at 298.15 K (kcal/mol): -1794.520117768
Atomization enthalpy at 298.15 K (kcal/mol): -1804.596029781
Atomization free energy at 298.15 K (kcal/mol): -1661.845889898