Molecule SMILES: CC12CCC11CC2CO1
Rotational constants A, B, C (GHz): 2.52088, 2.01512, 1.58967
Dipole moment mu (Debye): 1.5913
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 955.9422
Zero-point vibrational energy (Hartree): 0.18377
Internal energy at 0 K (Hartree): -387.000119
Internal energy at 298.15 K (Hartree): -386.99279
Enthalpy at 298.15 K (Hartree): -386.991846
Free energy at 298.15 K (Hartree): -387.03105
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1981.728642792
Atomization energy at 298.15 K (kcal/mol): -1995.7942570271
Atomization enthalpy at 298.15 K (kcal/mol): -2007.649157055
Atomization free energy at 298.15 K (kcal/mol): -1838.5122637221