Molecule SMILES: O=CC12CC(O1)C21CC1
Rotational constants A, B, C (GHz): 2.59497, 1.52154, 1.24932
Dipole moment mu (Debye): 4.1813
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1054.1647
Zero-point vibrational energy (Hartree): 0.133956
Internal energy at 0 K (Hartree): -421.733216
Internal energy at 298.15 K (Hartree): -421.725312
Enthalpy at 298.15 K (Hartree): -421.724368
Free energy at 298.15 K (Hartree): -421.765853
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1678.2539952301
Atomization energy at 298.15 K (kcal/mol): -1688.4039533051
Atomization enthalpy at 298.15 K (kcal/mol): -1697.886869313
Atomization free energy at 298.15 K (kcal/mol): -1562.5940463861