Molecule SMILES: CC12CC1C(CC=O)C2
Rotational constants A, B, C (GHz): 4.14684, 0.85501, 0.80132
Dipole moment mu (Debye): 2.966
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1494.1514
Zero-point vibrational energy (Hartree): 0.181003
Internal energy at 0 K (Hartree): -387.077311
Internal energy at 298.15 K (Hartree): -387.068007
Enthalpy at 298.15 K (Hartree): -387.067063
Free energy at 298.15 K (Hartree): -387.112233
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -2030.1673175201
Atomization energy at 298.15 K (kcal/mol): -2042.9936014801
Atomization enthalpy at 298.15 K (kcal/mol): -2054.848501508
Atomization free energy at 298.15 K (kcal/mol): -1889.4553268691