Molecule SMILES: CC1OC1CC1CCC1
Rotational constants A, B, C (GHz): 3.95038, 0.7992, 0.76032
Dipole moment mu (Debye): 1.6805
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3494
Electronic spatial extent r2 (Bohr^2): 1625.8275
Zero-point vibrational energy (Hartree): 0.205201
Internal energy at 0 K (Hartree): -388.266758
Internal energy at 298.15 K (Hartree): -388.257157
Enthalpy at 298.15 K (Hartree): -388.256212
Free energy at 298.15 K (Hartree): -388.302226
Heat capacity at 298.15 K (cal/mol K): 35.639
Atomization energy at 0 K (kcal/mol): -2148.704395129
Atomization energy at 298.15 K (kcal/mol): -2163.121414404
Atomization enthalpy at 298.15 K (kcal/mol): -2176.161678933
Atomization free energy at 298.15 K (kcal/mol): -1994.96406262