Molecule SMILES: OC12COC1C2C1CO1
Rotational constants A, B, C (GHz): 2.99591, 1.18878, 1.01975
Dipole moment mu (Debye): 3.1007
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1188.7737
Zero-point vibrational energy (Hartree): 0.134503
Internal energy at 0 K (Hartree): -458.875014
Internal energy at 298.15 K (Hartree): -458.866825
Enthalpy at 298.15 K (Hartree): -458.865881
Free energy at 298.15 K (Hartree): -458.908263
Heat capacity at 298.15 K (cal/mol K): 30.656
Atomization energy at 0 K (kcal/mol): -1630.5576636491
Atomization energy at 298.15 K (kcal/mol): -1640.5281541501
Atomization enthalpy at 298.15 K (kcal/mol): -1650.011070158
Atomization free energy at 298.15 K (kcal/mol): -1515.025726641