Molecule SMILES: CC12CC(O1)C1(CO1)C2
Rotational constants A, B, C (GHz): 3.73738, 1.317, 1.24268
Dipole moment mu (Debye): 3.1183
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1081.5034
Zero-point vibrational energy (Hartree): 0.159004
Internal energy at 0 K (Hartree): -422.989358
Internal energy at 298.15 K (Hartree): -422.981646
Enthalpy at 298.15 K (Hartree): -422.980702
Free energy at 298.15 K (Hartree): -423.021164
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -1838.6427855941
Atomization energy at 298.15 K (kcal/mol): -1850.690330885
Atomization enthalpy at 298.15 K (kcal/mol): -1861.3592389031
Atomization free energy at 298.15 K (kcal/mol): -1709.090414999