Molecule SMILES: CC12C(NC1=O)C2C=O
Rotational constants A, B, C (GHz): 2.3508, 1.3545, 1.17564
Dipole moment mu (Debye): 3.3878
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1113.7953
Zero-point vibrational energy (Hartree): 0.122838
Internal energy at 0 K (Hartree): -437.888045
Internal energy at 298.15 K (Hartree): -437.879553
Enthalpy at 298.15 K (Hartree): -437.878609
Free energy at 298.15 K (Hartree): -437.921429
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1626.806414847
Atomization energy at 298.15 K (kcal/mol): -1635.698217377
Atomization enthalpy at 298.15 K (kcal/mol): -1644.58813738
Atomization free energy at 298.15 K (kcal/mol): -1517.992589193