Molecule SMILES: CC12CC(C)(CC1)C2O
Rotational constants A, B, C (GHz): 2.34563, 1.50498, 1.37168
Dipole moment mu (Debye): 1.4452
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1127.6756
Zero-point vibrational energy (Hartree): 0.205812
Internal energy at 0 K (Hartree): -388.29944
Internal energy at 298.15 K (Hartree): -388.290242
Enthalpy at 298.15 K (Hartree): -388.289297
Free energy at 298.15 K (Hartree): -388.33226
Heat capacity at 298.15 K (cal/mol K): 36.845
Atomization energy at 0 K (kcal/mol): -2169.2126442671
Atomization energy at 298.15 K (kcal/mol): -2183.8825496691
Atomization enthalpy at 298.15 K (kcal/mol): -2196.922814198
Atomization free energy at 298.15 K (kcal/mol): -2013.8106679261