Molecule SMILES: CC1CCC(=O)C1C=O
Rotational constants A, B, C (GHz): 1.84713, 1.74501, 1.00831
Dipole moment mu (Debye): 4.5539
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1198.1607
Zero-point vibrational energy (Hartree): 0.157897
Internal energy at 0 K (Hartree): -423.070654
Internal energy at 298.15 K (Hartree): -423.061587
Enthalpy at 298.15 K (Hartree): -423.060643
Free energy at 298.15 K (Hartree): -423.105224
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -1889.6567572581
Atomization energy at 298.15 K (kcal/mol): -1900.854027854
Atomization enthalpy at 298.15 K (kcal/mol): -1911.5229358721
Atomization free energy at 298.15 K (kcal/mol): -1761.8388215391