Molecule SMILES: CC1=CC(=O)C(C1)(C)C
Rotational constants A, B, C (GHz): 2.51291, 1.3333, 1.08619
Dipole moment mu (Debye): 3.8885
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1236.401
Zero-point vibrational energy (Hartree): 0.181053
Internal energy at 0 K (Hartree): -387.150846
Internal energy at 298.15 K (Hartree): -387.141221
Enthalpy at 298.15 K (Hartree): -387.140277
Free energy at 298.15 K (Hartree): -387.185146
Heat capacity at 298.15 K (cal/mol K): 36.18
Atomization energy at 0 K (kcal/mol): -2076.3111918351
Atomization energy at 298.15 K (kcal/mol): -2088.936045406
Atomization enthalpy at 298.15 K (kcal/mol): -2100.790945434
Atomization free energy at 298.15 K (kcal/mol): -1935.208890586