Molecule SMILES: CCC(C)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.3488, 0.94845, 0.86528
Dipole moment mu (Debye): 2.0584
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1465.1178
Zero-point vibrational energy (Hartree): 0.204918
Internal energy at 0 K (Hartree): -388.223793
Internal energy at 298.15 K (Hartree): -388.214409
Enthalpy at 298.15 K (Hartree): -388.213465
Free energy at 298.15 K (Hartree): -388.258396
Heat capacity at 298.15 K (cal/mol K): 35.752
Atomization energy at 0 K (kcal/mol): -2121.7434709441
Atomization energy at 298.15 K (kcal/mol): -2136.2966596721
Atomization enthalpy at 298.15 K (kcal/mol): -2149.33755171
Atomization free energy at 298.15 K (kcal/mol): -1967.4603431501