Molecule SMILES: CC12CC(C1)C21CC1O
Rotational constants A, B, C (GHz): 2.49331, 1.50502, 1.29552
Dipole moment mu (Debye): 1.5084
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1102.1261
Zero-point vibrational energy (Hartree): 0.181611
Internal energy at 0 K (Hartree): -387.017019
Internal energy at 298.15 K (Hartree): -387.008215
Enthalpy at 298.15 K (Hartree): -387.007271
Free energy at 298.15 K (Hartree): -387.049991
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1992.3335448921
Atomization energy at 298.15 K (kcal/mol): -2005.4735833521
Atomization enthalpy at 298.15 K (kcal/mol): -2017.32848338
Atomization free energy at 298.15 K (kcal/mol): -1850.3979116911