Molecule SMILES: OCCC1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.70949, 0.87061, 0.84968
Dipole moment mu (Debye): 2.6915
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1400.1068
Zero-point vibrational energy (Hartree): 0.159256
Internal energy at 0 K (Hartree): -422.964254
Internal energy at 298.15 K (Hartree): -422.955991
Enthalpy at 298.15 K (Hartree): -422.955046
Free energy at 298.15 K (Hartree): -422.997673
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -1822.889799658
Atomization energy at 298.15 K (kcal/mol): -1834.5915874901
Atomization enthalpy at 298.15 K (kcal/mol): -1845.259867999
Atomization free energy at 298.15 K (kcal/mol): -1694.34960108