Molecule SMILES: O=C1COC1C1CC1
Rotational constants A, B, C (GHz): 3.90862, 1.52252, 1.16712
Dipole moment mu (Debye): 1.0919
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1010.6947
Zero-point vibrational energy (Hartree): 0.129519
Internal energy at 0 K (Hartree): -383.718136
Internal energy at 298.15 K (Hartree): -383.710606
Enthalpy at 298.15 K (Hartree): -383.709662
Free energy at 298.15 K (Hartree): -383.750737
Heat capacity at 298.15 K (cal/mol K): 27.317
Atomization energy at 0 K (kcal/mol): -1572.6392104581
Atomization energy at 298.15 K (kcal/mol): -1582.134676646
Atomization enthalpy at 298.15 K (kcal/mol): -1591.025224158
Atomization free energy at 298.15 K (kcal/mol): -1466.083789695