Molecule SMILES: ON=C1CCOCC1O
Rotational constants A, B, C (GHz): 2.2665, 1.51181, 0.97539
Dipole moment mu (Debye): 2.2178
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1183.198
Zero-point vibrational energy (Hartree): 0.14804
Internal energy at 0 K (Hartree): -476.183804
Internal energy at 298.15 K (Hartree): -476.175297
Enthalpy at 298.15 K (Hartree): -476.174353
Free energy at 298.15 K (Hartree): -476.216799
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1675.3793765011
Atomization energy at 298.15 K (kcal/mol): -1686.038244375
Atomization enthalpy at 298.15 K (kcal/mol): -1696.114156388
Atomization free energy at 298.15 K (kcal/mol): -1552.694464402