Molecule SMILES: OC12CC1C1NC21C=O
Rotational constants A, B, C (GHz): 3.04149, 1.51558, 1.16585
Dipole moment mu (Debye): 3.0114
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1032.4933
Zero-point vibrational energy (Hartree): 0.12296
Internal energy at 0 K (Hartree): -437.80149
Internal energy at 298.15 K (Hartree): -437.793705
Enthalpy at 298.15 K (Hartree): -437.792761
Free energy at 298.15 K (Hartree): -437.833493
Heat capacity at 298.15 K (cal/mol K): 30.322
Atomization energy at 0 K (kcal/mol): -1572.492373352
Atomization energy at 298.15 K (kcal/mol): -1581.8278247451
Atomization enthalpy at 298.15 K (kcal/mol): -1590.717744748
Atomization free energy at 298.15 K (kcal/mol): -1462.8119577691