Molecule SMILES: CCC12CCC1CC2O
Rotational constants A, B, C (GHz): 2.08581, 1.56659, 1.19907
Dipole moment mu (Debye): 1.2861
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1188.9489
Zero-point vibrational energy (Hartree): 0.205562
Internal energy at 0 K (Hartree): -388.270565
Internal energy at 298.15 K (Hartree): -388.261174
Enthalpy at 298.15 K (Hartree): -388.26023
Free energy at 298.15 K (Hartree): -388.304489
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -2151.093321892
Atomization energy at 298.15 K (kcal/mol): -2165.6421180571
Atomization enthalpy at 298.15 K (kcal/mol): -2178.683010095
Atomization free energy at 298.15 K (kcal/mol): -1996.3841154871