Molecule SMILES: CC1C2C3C1C2C3(C)O
Rotational constants A, B, C (GHz): 3.9937, 1.1787, 1.08883
Dipole moment mu (Debye): 1.3228
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1210.5904
Zero-point vibrational energy (Hartree): 0.181241
Internal energy at 0 K (Hartree): -387.021308
Internal energy at 298.15 K (Hartree): -387.012741
Enthalpy at 298.15 K (Hartree): -387.011797
Free energy at 298.15 K (Hartree): -387.053713
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1995.024930993
Atomization energy at 298.15 K (kcal/mol): -2008.3136890861
Atomization enthalpy at 298.15 K (kcal/mol): -2020.168589114
Atomization free energy at 298.15 K (kcal/mol): -1852.7335001891