Molecule SMILES: CC1=CC2(CC2O)CC1
Rotational constants A, B, C (GHz): 2.96921, 1.13832, 0.95365
Dipole moment mu (Debye): 1.7118
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1324.1783
Zero-point vibrational energy (Hartree): 0.182096
Internal energy at 0 K (Hartree): -387.094621
Internal energy at 298.15 K (Hartree): -387.085487
Enthalpy at 298.15 K (Hartree): -387.084543
Free energy at 298.15 K (Hartree): -387.128396
Heat capacity at 298.15 K (cal/mol K): 35.055
Atomization energy at 0 K (kcal/mol): -2041.0294983101
Atomization energy at 298.15 K (kcal/mol): -2053.9624588001
Atomization enthalpy at 298.15 K (kcal/mol): -2065.817358828
Atomization free energy at 298.15 K (kcal/mol): -1899.5977548361