Molecule SMILES: CC12CC(C)(C1)C2C=O
Rotational constants A, B, C (GHz): 2.06655, 1.72269, 1.15483
Dipole moment mu (Debye): 2.4718
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1156.2037
Zero-point vibrational energy (Hartree): 0.180812
Internal energy at 0 K (Hartree): -387.064615
Internal energy at 298.15 K (Hartree): -387.055458
Enthalpy at 298.15 K (Hartree): -387.054514
Free energy at 298.15 K (Hartree): -387.098086
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -2022.2004632561
Atomization energy at 298.15 K (kcal/mol): -2035.1189910391
Atomization enthalpy at 298.15 K (kcal/mol): -2046.973891067
Atomization free energy at 298.15 K (kcal/mol): -1880.5779570461