Molecule SMILES: C1OCC2N=COCC12
Rotational constants A, B, C (GHz): 3.43921, 1.46678, 1.08262
Dipole moment mu (Debye): 2.1567
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1076.2695
Zero-point vibrational energy (Hartree): 0.151354
Internal energy at 0 K (Hartree): -439.089692
Internal energy at 298.15 K (Hartree): -439.08252
Enthalpy at 298.15 K (Hartree): -439.081576
Free energy at 298.15 K (Hartree): -439.121536
Heat capacity at 298.15 K (cal/mol K): 27.613
Atomization energy at 0 K (kcal/mol): -1752.9991022561
Atomization energy at 298.15 K (kcal/mol): -1764.496322154
Atomization enthalpy at 298.15 K (kcal/mol): -1774.572234167
Atomization free energy at 298.15 K (kcal/mol): -1629.84795097