Molecule SMILES: CC12CC(C1)CC(=O)C2
Rotational constants A, B, C (GHz): 2.74236, 1.50652, 1.1697
Dipole moment mu (Debye): 2.8733
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1122.256
Zero-point vibrational energy (Hartree): 0.183218
Internal energy at 0 K (Hartree): -387.12279
Internal energy at 298.15 K (Hartree): -387.114634
Enthalpy at 298.15 K (Hartree): -387.11369
Free energy at 298.15 K (Hartree): -387.155524
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -2058.7057993311
Atomization energy at 298.15 K (kcal/mol): -2072.2524636231
Atomization enthalpy at 298.15 K (kcal/mol): -2084.107363651
Atomization free energy at 298.15 K (kcal/mol): -1916.6208189881