Molecule SMILES: CC(C)C1(CC1)C(=O)C
Rotational constants A, B, C (GHz): 2.18442, 1.36851, 1.06424
Dipole moment mu (Debye): 2.7865
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1276.0616
Zero-point vibrational energy (Hartree): 0.203408
Internal energy at 0 K (Hartree): -388.308191
Internal energy at 298.15 K (Hartree): -388.297859
Enthalpy at 298.15 K (Hartree): -388.296915
Free energy at 298.15 K (Hartree): -388.343209
Heat capacity at 298.15 K (cal/mol K): 39.11
Atomization energy at 0 K (kcal/mol): -2174.7039755261
Atomization energy at 298.15 K (kcal/mol): -2188.6622857221
Atomization enthalpy at 298.15 K (kcal/mol): -2201.70317776
Atomization free energy at 298.15 K (kcal/mol): -2020.6812639671