Molecule SMILES: CC1C=CC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.43806, 1.47016, 1.20093
Dipole moment mu (Debye): 2.3316
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1164.8715
Zero-point vibrational energy (Hartree): 0.180794
Internal energy at 0 K (Hartree): -387.13523
Internal energy at 298.15 K (Hartree): -387.125574
Enthalpy at 298.15 K (Hartree): -387.12463
Free energy at 298.15 K (Hartree): -387.169515
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -2066.512011291
Atomization energy at 298.15 K (kcal/mol): -2079.1174120831
Atomization enthalpy at 298.15 K (kcal/mol): -2090.972312111
Atomization free energy at 298.15 K (kcal/mol): -1925.4002974071