Molecule SMILES: CC12CC1C1C(C=O)C21
Rotational constants A, B, C (GHz): 3.1321, 1.21224, 1.15359
Dipole moment mu (Debye): 3.116
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1161.2101
Zero-point vibrational energy (Hartree): 0.157607
Internal energy at 0 K (Hartree): -385.82206
Internal energy at 298.15 K (Hartree): -385.813674
Enthalpy at 298.15 K (Hartree): -385.81273
Free energy at 298.15 K (Hartree): -385.855462
Heat capacity at 298.15 K (cal/mol K): 32.261
Atomization energy at 0 K (kcal/mol): -1870.3376376751
Atomization energy at 298.15 K (kcal/mol): -1881.9628694091
Atomization enthalpy at 298.15 K (kcal/mol): -1892.631777427
Atomization free energy at 298.15 K (kcal/mol): -1742.0427951161