Molecule SMILES: CC1=CCC2CC1(C)O2
Rotational constants A, B, C (GHz): 2.34731, 1.91146, 1.27708
Dipole moment mu (Debye): 1.5642
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1069.4656
Zero-point vibrational energy (Hartree): 0.18291
Internal energy at 0 K (Hartree): -387.09362
Internal energy at 298.15 K (Hartree): -387.085354
Enthalpy at 298.15 K (Hartree): -387.08441
Free energy at 298.15 K (Hartree): -387.125695
Heat capacity at 298.15 K (cal/mol K): 33.479
Atomization energy at 0 K (kcal/mol): -2040.4013618011
Atomization energy at 298.15 K (kcal/mol): -2053.8790001031
Atomization enthalpy at 298.15 K (kcal/mol): -2065.733900131
Atomization free energy at 298.15 K (kcal/mol): -1897.9028530271