Molecule SMILES: OC1COC(C1)OC=O
Rotational constants A, B, C (GHz): 5.06649, 0.85257, 0.80459
Dipole moment mu (Debye): 4.1931
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1395.2452
Zero-point vibrational energy (Hartree): 0.13515
Internal energy at 0 K (Hartree): -496.125788
Internal energy at 298.15 K (Hartree): -496.117016
Enthalpy at 298.15 K (Hartree): -496.116072
Free energy at 298.15 K (Hartree): -496.160868
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1651.2447528521
Atomization energy at 298.15 K (kcal/mol): -1660.848778097
Atomization enthalpy at 298.15 K (kcal/mol): -1670.331694105
Atomization free energy at 298.15 K (kcal/mol): -1536.605761151