Molecule SMILES: CC12CC(OC1)C2(C)O
Rotational constants A, B, C (GHz): 2.05192, 1.88361, 1.56802
Dipole moment mu (Debye): 1.0722
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1012.1904
Zero-point vibrational energy (Hartree): 0.181842
Internal energy at 0 K (Hartree): -424.209551
Internal energy at 298.15 K (Hartree): -424.200799
Enthalpy at 298.15 K (Hartree): -424.199854
Free energy at 298.15 K (Hartree): -424.241913
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1976.473254917
Atomization energy at 298.15 K (kcal/mol): -1989.6452963361
Atomization enthalpy at 298.15 K (kcal/mol): -2001.4995688551
Atomization free energy at 298.15 K (kcal/mol): -1833.898817554