Molecule SMILES: CC1(CO)CC2CC1O2
Rotational constants A, B, C (GHz): 3.00691, 1.3425, 1.22117
Dipole moment mu (Debye): 2.6195
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1115.9969
Zero-point vibrational energy (Hartree): 0.183045
Internal energy at 0 K (Hartree): -424.200009
Internal energy at 298.15 K (Hartree): -424.191508
Enthalpy at 298.15 K (Hartree): -424.190564
Free energy at 298.15 K (Hartree): -424.232699
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1970.4855640391
Atomization energy at 298.15 K (kcal/mol): -1983.815110217
Atomization enthalpy at 298.15 K (kcal/mol): -1995.670010245
Atomization free energy at 298.15 K (kcal/mol): -1828.1169496281