Molecule SMILES: CC1OC1COC1CC1
Rotational constants A, B, C (GHz): 3.94446, 0.87734, 0.79388
Dipole moment mu (Debye): 1.5805
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1516.4536
Zero-point vibrational energy (Hartree): 0.180246
Internal energy at 0 K (Hartree): -424.177789
Internal energy at 298.15 K (Hartree): -424.168068
Enthalpy at 298.15 K (Hartree): -424.167124
Free energy at 298.15 K (Hartree): -424.21368
Heat capacity at 298.15 K (cal/mol K): 35.244
Atomization energy at 0 K (kcal/mol): -1956.5423140591
Atomization energy at 298.15 K (kcal/mol): -1969.1062992571
Atomization enthalpy at 298.15 K (kcal/mol): -1980.961199285
Atomization free energy at 298.15 K (kcal/mol): -1816.182355957