Molecule SMILES: CC12C(C=O)N1CC2O
Rotational constants A, B, C (GHz): 2.20578, 1.67801, 1.3781
Dipole moment mu (Debye): 2.3301
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1031.417
Zero-point vibrational energy (Hartree): 0.146651
Internal energy at 0 K (Hartree): -439.048479
Internal energy at 298.15 K (Hartree): -439.039943
Enthalpy at 298.15 K (Hartree): -439.038998
Free energy at 298.15 K (Hartree): -439.081299
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1727.137573839
Atomization energy at 298.15 K (kcal/mol): -1737.778871461
Atomization enthalpy at 298.15 K (kcal/mol): -1747.854155965
Atomization free energy at 298.15 K (kcal/mol): -1604.5988713371