Molecule SMILES: CC12CCC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.17437, 1.7076, 1.29997
Dipole moment mu (Debye): 2.13
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1063.4207
Zero-point vibrational energy (Hartree): 0.157727
Internal energy at 0 K (Hartree): -423.018888
Internal energy at 298.15 K (Hartree): -423.009981
Enthalpy at 298.15 K (Hartree): -423.009037
Free energy at 298.15 K (Hartree): -423.052334
Heat capacity at 298.15 K (cal/mol K): 33.485
Atomization energy at 0 K (kcal/mol): -1857.1731263641
Atomization energy at 298.15 K (kcal/mol): -1868.4707984001
Atomization enthalpy at 298.15 K (kcal/mol): -1879.139706418
Atomization free energy at 298.15 K (kcal/mol): -1728.649870529