Molecule SMILES: OC12CC3C1NC23C=O
Rotational constants A, B, C (GHz): 2.70706, 1.47727, 1.40922
Dipole moment mu (Debye): 3.1591
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 989.9038
Zero-point vibrational energy (Hartree): 0.12359
Internal energy at 0 K (Hartree): -437.794592
Internal energy at 298.15 K (Hartree): -437.787042
Enthalpy at 298.15 K (Hartree): -437.786097
Free energy at 298.15 K (Hartree): -437.826663
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1568.1638162701
Atomization energy at 298.15 K (kcal/mol): -1577.6467322781
Atomization enthalpy at 298.15 K (kcal/mol): -1586.536024772
Atomization free energy at 298.15 K (kcal/mol): -1458.526071299