Molecule SMILES: O=C1OCC1C1CCC1
Rotational constants A, B, C (GHz): 3.43574, 1.07289, 0.86181
Dipole moment mu (Debye): 4.0086
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1334.5292
Zero-point vibrational energy (Hartree): 0.160247
Internal energy at 0 K (Hartree): -423.041724
Internal energy at 298.15 K (Hartree): -423.033468
Enthalpy at 298.15 K (Hartree): -423.032523
Free energy at 298.15 K (Hartree): -423.075563
Heat capacity at 298.15 K (cal/mol K): 30.428
Atomization energy at 0 K (kcal/mol): -1871.502921888
Atomization energy at 298.15 K (kcal/mol): -1883.2091022831
Atomization enthalpy at 298.15 K (kcal/mol): -1893.877382792
Atomization free energy at 298.15 K (kcal/mol): -1743.22627709