Molecule SMILES: CC12CC3C1C1C2C31O
Rotational constants A, B, C (GHz): 3.36051, 1.5649, 1.44125
Dipole moment mu (Debye): 1.2995
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 985.0054
Zero-point vibrational energy (Hartree): 0.159379
Internal energy at 0 K (Hartree): -385.81795
Internal energy at 298.15 K (Hartree): -385.810589
Enthalpy at 298.15 K (Hartree): -385.809645
Free energy at 298.15 K (Hartree): -385.849034
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1867.7585756851
Atomization energy at 298.15 K (kcal/mol): -1880.0270041441
Atomization enthalpy at 298.15 K (kcal/mol): -1890.695912162
Atomization free energy at 298.15 K (kcal/mol): -1738.0091672641