Molecule SMILES: OC1(C2CC2)C2CC1O2
Rotational constants A, B, C (GHz): 3.5026, 1.31131, 1.16439
Dipole moment mu (Debye): 1.6733
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1113.9047
Zero-point vibrational energy (Hartree): 0.158518
Internal energy at 0 K (Hartree): -422.934459
Internal energy at 298.15 K (Hartree): -422.926473
Enthalpy at 298.15 K (Hartree): -422.925529
Free energy at 298.15 K (Hartree): -422.966943
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1804.1931690031
Atomization energy at 298.15 K (kcal/mol): -1816.068776828
Atomization enthalpy at 298.15 K (kcal/mol): -1826.737684846
Atomization free energy at 298.15 K (kcal/mol): -1675.0662495101