Molecule SMILES: CC12CCC1CC(=O)C2
Rotational constants A, B, C (GHz): 2.61082, 1.44682, 1.22123
Dipole moment mu (Debye): 2.8858
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1126.1673
Zero-point vibrational energy (Hartree): 0.182778
Internal energy at 0 K (Hartree): -387.123011
Internal energy at 298.15 K (Hartree): -387.114554
Enthalpy at 298.15 K (Hartree): -387.11361
Free energy at 298.15 K (Hartree): -387.156554
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -2058.8444788201
Atomization energy at 298.15 K (kcal/mol): -2072.2022629031
Atomization enthalpy at 298.15 K (kcal/mol): -2084.057162931
Atomization free energy at 298.15 K (kcal/mol): -1917.2671532581