Molecule SMILES: O=CC1C2NC(=O)OC12
Rotational constants A, B, C (GHz): 3.10549, 1.28381, 1.14965
Dipole moment mu (Debye): 4.509
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1056.8408
Zero-point vibrational energy (Hartree): 0.101186
Internal energy at 0 K (Hartree): -473.853617
Internal energy at 298.15 K (Hartree): -473.846199
Enthalpy at 298.15 K (Hartree): -473.845255
Free energy at 298.15 K (Hartree): -473.886122
Heat capacity at 298.15 K (cal/mol K): 27.227
Atomization energy at 0 K (kcal/mol): -1468.869302146
Atomization energy at 298.15 K (kcal/mol): -1476.6573163451
Atomization enthalpy at 298.15 K (kcal/mol): -1484.3612443381
Atomization free energy at 298.15 K (kcal/mol): -1372.618834181