Molecule SMILES: OCC1N=COC1=O
Rotational constants A, B, C (GHz): 3.60916, 1.79875, 1.27006
Dipole moment mu (Debye): 2.2926
Isotropic polarizability alpha (Bohr^3): 54.37
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 885.7607
Zero-point vibrational energy (Hartree): 0.096183
Internal energy at 0 K (Hartree): -435.77468
Internal energy at 298.15 K (Hartree): -435.767749
Enthalpy at 298.15 K (Hartree): -435.766805
Free energy at 298.15 K (Hartree): -435.806326
Heat capacity at 298.15 K (cal/mol K): 24.758
Atomization energy at 0 K (kcal/mol): -1323.183675161
Atomization energy at 298.15 K (kcal/mol): -1330.38810599
Atomization enthalpy at 298.15 K (kcal/mol): -1337.499665487
Atomization free energy at 298.15 K (kcal/mol): -1235.52129537