Molecule SMILES: CCC12CC(C1)(C2)C=O
Rotational constants A, B, C (GHz): 4.77361, 0.89688, 0.86839
Dipole moment mu (Debye): 3.0442
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1414.3846
Zero-point vibrational energy (Hartree): 0.181532
Internal energy at 0 K (Hartree): -387.060432
Internal energy at 298.15 K (Hartree): -387.05132
Enthalpy at 298.15 K (Hartree): -387.050376
Free energy at 298.15 K (Hartree): -387.094756
Heat capacity at 298.15 K (cal/mol K): 34.057
Atomization energy at 0 K (kcal/mol): -2019.5755931091
Atomization energy at 298.15 K (kcal/mol): -2032.5223587971
Atomization enthalpy at 298.15 K (kcal/mol): -2044.377258825
Atomization free energy at 298.15 K (kcal/mol): -1878.4883520761