Molecule SMILES: CCC1C2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.23836, 1.38619, 1.06388
Dipole moment mu (Debye): 2.5439
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1237.0484
Zero-point vibrational energy (Hartree): 0.181616
Internal energy at 0 K (Hartree): -387.070627
Internal energy at 298.15 K (Hartree): -387.061481
Enthalpy at 298.15 K (Hartree): -387.060537
Free energy at 298.15 K (Hartree): -387.105019
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -2025.9730473641
Atomization energy at 298.15 K (kcal/mol): -2038.8984777461
Atomization enthalpy at 298.15 K (kcal/mol): -2050.753377774
Atomization free energy at 298.15 K (kcal/mol): -1884.9284769431