Molecule SMILES: CC1C(CC1(C)C)C=O
Rotational constants A, B, C (GHz): 2.62028, 1.0517, 0.92769
Dipole moment mu (Debye): 3.0616
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1399.6528
Zero-point vibrational energy (Hartree): 0.203004
Internal energy at 0 K (Hartree): -388.305959
Internal energy at 298.15 K (Hartree): -388.295643
Enthalpy at 298.15 K (Hartree): -388.294699
Free energy at 298.15 K (Hartree): -388.341128
Heat capacity at 298.15 K (cal/mol K): 38.568
Atomization energy at 0 K (kcal/mol): -2173.303375438
Atomization energy at 298.15 K (kcal/mol): -2187.2717257781
Atomization enthalpy at 298.15 K (kcal/mol): -2200.312617816
Atomization free energy at 298.15 K (kcal/mol): -2019.3754177381