Molecule SMILES: CC1CC(C)C1(C)C=O
Rotational constants A, B, C (GHz): 1.76896, 1.56369, 1.08215
Dipole moment mu (Debye): 2.7531
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1270.2026
Zero-point vibrational energy (Hartree): 0.203388
Internal energy at 0 K (Hartree): -388.305718
Internal energy at 298.15 K (Hartree): -388.295424
Enthalpy at 298.15 K (Hartree): -388.29448
Free energy at 298.15 K (Hartree): -388.340593
Heat capacity at 298.15 K (cal/mol K): 38.498
Atomization energy at 0 K (kcal/mol): -2173.1521457691
Atomization energy at 298.15 K (kcal/mol): -2187.1343013071
Atomization enthalpy at 298.15 K (kcal/mol): -2200.175193345
Atomization free energy at 298.15 K (kcal/mol): -2019.0397004231