Molecule SMILES: O=C1C2CCC11COC21
Rotational constants A, B, C (GHz): 2.51555, 1.96307, 1.63291
Dipole moment mu (Debye): 3.5308
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 898.6173
Zero-point vibrational energy (Hartree): 0.13774
Internal energy at 0 K (Hartree): -421.772817
Internal energy at 298.15 K (Hartree): -421.766055
Enthalpy at 298.15 K (Hartree): -421.765111
Free energy at 298.15 K (Hartree): -421.803725
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1703.103979139
Atomization energy at 298.15 K (kcal/mol): -1713.9705524921
Atomization enthalpy at 298.15 K (kcal/mol): -1723.4534685
Atomization free energy at 298.15 K (kcal/mol): -1586.3590672341