Molecule SMILES: CC12CC3C1C2CC3O
Rotational constants A, B, C (GHz): 3.73541, 1.30045, 1.20252
Dipole moment mu (Debye): 1.8005
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1120.8983
Zero-point vibrational energy (Hartree): 0.18399
Internal energy at 0 K (Hartree): -387.07853
Internal energy at 298.15 K (Hartree): -387.070517
Enthalpy at 298.15 K (Hartree): -387.069573
Free energy at 298.15 K (Hartree): -387.110515
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -2030.9322509911
Atomization energy at 298.15 K (kcal/mol): -2044.5686490701
Atomization enthalpy at 298.15 K (kcal/mol): -2056.423549098
Atomization free energy at 298.15 K (kcal/mol): -1888.3772664071