Molecule SMILES: CC12CC(=O)C1C1CC21
Rotational constants A, B, C (GHz): 2.37453, 1.81049, 1.31714
Dipole moment mu (Debye): 3.0585
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1027.924
Zero-point vibrational energy (Hartree): 0.158589
Internal energy at 0 K (Hartree): -385.85946
Internal energy at 298.15 K (Hartree): -385.851624
Enthalpy at 298.15 K (Hartree): -385.85068
Free energy at 298.15 K (Hartree): -385.891447
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1893.8064742751
Atomization energy at 298.15 K (kcal/mol): -1905.7768359591
Atomization enthalpy at 298.15 K (kcal/mol): -1916.445743977
Atomization free energy at 298.15 K (kcal/mol): -1764.6237064811