Molecule SMILES: OC1(CC2CCC12)C=O
Rotational constants A, B, C (GHz): 3.59438, 1.2018, 1.11757
Dipole moment mu (Debye): 2.3415
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1147.631
Zero-point vibrational energy (Hartree): 0.158825
Internal energy at 0 K (Hartree): -423.011098
Internal energy at 298.15 K (Hartree): -423.002873
Enthalpy at 298.15 K (Hartree): -423.001929
Free energy at 298.15 K (Hartree): -423.044185
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1852.2848312541
Atomization energy at 298.15 K (kcal/mol): -1864.0104644281
Atomization enthalpy at 298.15 K (kcal/mol): -1874.679372446
Atomization free energy at 298.15 K (kcal/mol): -1723.5362996881