Molecule SMILES: O=CC12CC(O1)C1CC21
Rotational constants A, B, C (GHz): 3.21215, 1.55278, 1.34815
Dipole moment mu (Debye): 4.106
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 979.3384
Zero-point vibrational energy (Hartree): 0.136331
Internal energy at 0 K (Hartree): -421.780998
Internal energy at 298.15 K (Hartree): -421.773989
Enthalpy at 298.15 K (Hartree): -421.773045
Free energy at 298.15 K (Hartree): -421.812513
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1708.2376302681
Atomization energy at 298.15 K (kcal/mol): -1718.949208898
Atomization enthalpy at 298.15 K (kcal/mol): -1728.432124906
Atomization free energy at 298.15 K (kcal/mol): -1591.873616326