Molecule SMILES: OCC12OC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.7848, 1.45657, 1.28909
Dipole moment mu (Debye): 2.7957
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1033.1688
Zero-point vibrational energy (Hartree): 0.134949
Internal energy at 0 K (Hartree): -458.901372
Internal energy at 298.15 K (Hartree): -458.893152
Enthalpy at 298.15 K (Hartree): -458.892208
Free energy at 298.15 K (Hartree): -458.934127
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1647.0975458711
Atomization energy at 298.15 K (kcal/mol): -1657.048583593
Atomization enthalpy at 298.15 K (kcal/mol): -1666.531499601
Atomization free energy at 298.15 K (kcal/mol): -1531.255619417