Molecule SMILES: CC12OCC1C2CC=O
Rotational constants A, B, C (GHz): 3.47729, 0.96925, 0.87418
Dipole moment mu (Debye): 3.1492
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1364.3789
Zero-point vibrational energy (Hartree): 0.157117
Internal energy at 0 K (Hartree): -422.995721
Internal energy at 298.15 K (Hartree): -422.986717
Enthalpy at 298.15 K (Hartree): -422.985773
Free energy at 298.15 K (Hartree): -423.030184
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1842.6356253611
Atomization energy at 298.15 K (kcal/mol): -1853.872429024
Atomization enthalpy at 298.15 K (kcal/mol): -1864.541337042
Atomization free energy at 298.15 K (kcal/mol): -1714.7505461791