Molecule SMILES: CC12CC(CC1)C2C=O
Rotational constants A, B, C (GHz): 2.21287, 1.71578, 1.39232
Dipole moment mu (Debye): 2.3814
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1058.2642
Zero-point vibrational energy (Hartree): 0.183092
Internal energy at 0 K (Hartree): -387.099611
Internal energy at 298.15 K (Hartree): -387.091228
Enthalpy at 298.15 K (Hartree): -387.090284
Free energy at 298.15 K (Hartree): -387.13253
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -2044.16076822
Atomization energy at 298.15 K (kcal/mol): -2057.5649879691
Atomization enthalpy at 298.15 K (kcal/mol): -2069.419887997
Atomization free energy at 298.15 K (kcal/mol): -1902.191877042