Molecule SMILES: CC1C2(C)CC(=O)C12C
Rotational constants A, B, C (GHz): 1.87505, 1.49442, 1.4197
Dipole moment mu (Debye): 3.398
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1149.8922
Zero-point vibrational energy (Hartree): 0.18011
Internal energy at 0 K (Hartree): -387.101829
Internal energy at 298.15 K (Hartree): -387.09197
Enthalpy at 298.15 K (Hartree): -387.091025
Free energy at 298.15 K (Hartree): -387.136043
Heat capacity at 298.15 K (cal/mol K): 36.677
Atomization energy at 0 K (kcal/mol): -2045.5525831821
Atomization energy at 298.15 K (kcal/mol): -2058.0305996471
Atomization enthalpy at 298.15 K (kcal/mol): -2069.884872166
Atomization free energy at 298.15 K (kcal/mol): -1904.396316159