Molecule SMILES: CCC12CCC1OC2C
Rotational constants A, B, C (GHz): 2.12162, 1.52116, 1.20091
Dipole moment mu (Debye): 1.7423
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1199.8135
Zero-point vibrational energy (Hartree): 0.205049
Internal energy at 0 K (Hartree): -388.271613
Internal energy at 298.15 K (Hartree): -388.262187
Enthalpy at 298.15 K (Hartree): -388.261243
Free energy at 298.15 K (Hartree): -388.30581
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -2151.7509513241
Atomization energy at 298.15 K (kcal/mol): -2166.2777846741
Atomization enthalpy at 298.15 K (kcal/mol): -2179.318676712
Atomization free energy at 298.15 K (kcal/mol): -1997.2130548761