Molecule SMILES: OC1COC1C1CO1
Rotational constants A, B, C (GHz): 3.326, 1.99411, 1.5604
Dipole moment mu (Debye): 1.4123
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 841.1191
Zero-point vibrational energy (Hartree): 0.130594
Internal energy at 0 K (Hartree): -420.824975
Internal energy at 298.15 K (Hartree): -420.817702
Enthalpy at 298.15 K (Hartree): -420.816758
Free energy at 298.15 K (Hartree): -420.856822
Heat capacity at 298.15 K (cal/mol K): 26.95
Atomization energy at 0 K (kcal/mol): -1503.0057917461
Atomization energy at 298.15 K (kcal/mol): -1512.661900238
Atomization enthalpy at 298.15 K (kcal/mol): -1521.55244775
Atomization free energy at 298.15 K (kcal/mol): -1395.721205525