Molecule SMILES: CC12CC(CCC1)C2=O
Rotational constants A, B, C (GHz): 2.26117, 1.7469, 1.38983
Dipole moment mu (Debye): 2.8997
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1057.2297
Zero-point vibrational energy (Hartree): 0.18426
Internal energy at 0 K (Hartree): -387.118771
Internal energy at 298.15 K (Hartree): -387.110528
Enthalpy at 298.15 K (Hartree): -387.109584
Free energy at 298.15 K (Hartree): -387.151096
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -2056.18384066
Atomization energy at 298.15 K (kcal/mol): -2069.6759116691
Atomization enthalpy at 298.15 K (kcal/mol): -2081.530811697
Atomization free energy at 298.15 K (kcal/mol): -1913.8422091361