Molecule SMILES: OCC1OC(C=O)C=C1
Rotational constants A, B, C (GHz): 2.24613, 1.63448, 1.13287
Dipole moment mu (Debye): 4.255
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1089.0324
Zero-point vibrational energy (Hartree): 0.134818
Internal energy at 0 K (Hartree): -458.962986
Internal energy at 298.15 K (Hartree): -458.954479
Enthalpy at 298.15 K (Hartree): -458.953534
Free energy at 298.15 K (Hartree): -458.996906
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1685.7608853971
Atomization energy at 298.15 K (kcal/mol): -1695.531828036
Atomization enthalpy at 298.15 K (kcal/mol): -1705.014116535
Atomization free energy at 298.15 K (kcal/mol): -1570.650006928