Molecule SMILES: OCC1C2OCC12C=O
Rotational constants A, B, C (GHz): 3.14188, 1.08259, 0.92894
Dipole moment mu (Debye): 1.6747
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1257.6941
Zero-point vibrational energy (Hartree): 0.13459
Internal energy at 0 K (Hartree): -458.916834
Internal energy at 298.15 K (Hartree): -458.908166
Enthalpy at 298.15 K (Hartree): -458.907222
Free energy at 298.15 K (Hartree): -458.950765
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1656.8000900291
Atomization energy at 298.15 K (kcal/mol): -1666.470003719
Atomization enthalpy at 298.15 K (kcal/mol): -1675.952919727
Atomization free energy at 298.15 K (kcal/mol): -1541.696114159