Molecule SMILES: CCC12CC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.4382, 1.2007, 1.11749
Dipole moment mu (Debye): 3.7096
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1173.5203
Zero-point vibrational energy (Hartree): 0.159161
Internal energy at 0 K (Hartree): -385.868486
Internal energy at 298.15 K (Hartree): -385.860429
Enthalpy at 298.15 K (Hartree): -385.859484
Free energy at 298.15 K (Hartree): -385.901199
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1899.4703705091
Atomization energy at 298.15 K (kcal/mol): -1911.3020527041
Atomization enthalpy at 298.15 K (kcal/mol): -1921.970333213
Atomization free energy at 298.15 K (kcal/mol): -1770.7431742491