Molecule SMILES: CC(C)(C)C1C2CC1O2
Rotational constants A, B, C (GHz): 2.90424, 1.1794, 1.15854
Dipole moment mu (Debye): 2.0013
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1234.1587
Zero-point vibrational energy (Hartree): 0.204249
Internal energy at 0 K (Hartree): -388.217709
Internal energy at 298.15 K (Hartree): -388.20843
Enthalpy at 298.15 K (Hartree): -388.207486
Free energy at 298.15 K (Hartree): -388.251331
Heat capacity at 298.15 K (cal/mol K): 36.714
Atomization energy at 0 K (kcal/mol): -2117.9257061881
Atomization energy at 298.15 K (kcal/mol): -2132.5447833611
Atomization enthalpy at 298.15 K (kcal/mol): -2145.585675399
Atomization free energy at 298.15 K (kcal/mol): -1963.0269920651