Molecule SMILES: CCOC=NCC=O
Rotational constants A, B, C (GHz): 10.11198, 0.61788, 0.61479
Dipole moment mu (Debye): 4.2606
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1800.4974
Zero-point vibrational energy (Hartree): 0.138585
Internal energy at 0 K (Hartree): -401.00215
Internal energy at 298.15 K (Hartree): -400.992554
Enthalpy at 298.15 K (Hartree): -400.99161
Free energy at 298.15 K (Hartree): -401.039057
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1601.913760326
Atomization energy at 298.15 K (kcal/mol): -1611.000718155
Atomization enthalpy at 298.15 K (kcal/mol): -1620.484261672
Atomization free energy at 298.15 K (kcal/mol): -1491.066805512