Molecule SMILES: CC12CC(CC=CC1)O2
Rotational constants A, B, C (GHz): 2.75975, 1.69728, 1.27817
Dipole moment mu (Debye): 1.4594
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1064.7824
Zero-point vibrational energy (Hartree): 0.183872
Internal energy at 0 K (Hartree): -387.0997
Internal energy at 298.15 K (Hartree): -387.091764
Enthalpy at 298.15 K (Hartree): -387.09082
Free energy at 298.15 K (Hartree): -387.131491
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -2044.216616521
Atomization energy at 298.15 K (kcal/mol): -2057.9013327931
Atomization enthalpy at 298.15 K (kcal/mol): -2069.756232821
Atomization free energy at 298.15 K (kcal/mol): -1901.5398951911