Molecule SMILES: CC12CCC(O1)C21CC1
Rotational constants A, B, C (GHz): 2.29443, 1.8359, 1.45821
Dipole moment mu (Debye): 1.5643
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1029.4106
Zero-point vibrational energy (Hartree): 0.183021
Internal energy at 0 K (Hartree): -387.063029
Internal energy at 298.15 K (Hartree): -387.054946
Enthalpy at 298.15 K (Hartree): -387.054002
Free energy at 298.15 K (Hartree): -387.09502
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -2021.205233982
Atomization energy at 298.15 K (kcal/mol): -2034.797706431
Atomization enthalpy at 298.15 K (kcal/mol): -2046.652606459
Atomization free energy at 298.15 K (kcal/mol): -1878.654014452