Molecule SMILES: CC12CC1C(=O)CCC2
Rotational constants A, B, C (GHz): 2.47501, 1.50354, 1.1384
Dipole moment mu (Debye): 3.435
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1157.4817
Zero-point vibrational energy (Hartree): 0.18389
Internal energy at 0 K (Hartree): -387.124084
Internal energy at 298.15 K (Hartree): -387.115703
Enthalpy at 298.15 K (Hartree): -387.114759
Free energy at 298.15 K (Hartree): -387.156765
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -2059.517795977
Atomization energy at 298.15 K (kcal/mol): -2072.9232707441
Atomization enthalpy at 298.15 K (kcal/mol): -2084.778170772
Atomization free energy at 298.15 K (kcal/mol): -1917.3995576571