Molecule SMILES: COC=NCCC=O
Rotational constants A, B, C (GHz): 9.10266, 0.6161, 0.60132
Dipole moment mu (Debye): 3.6682
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1798.1295
Zero-point vibrational energy (Hartree): 0.138843
Internal energy at 0 K (Hartree): -400.997497
Internal energy at 298.15 K (Hartree): -400.987821
Enthalpy at 298.15 K (Hartree): -400.986877
Free energy at 298.15 K (Hartree): -401.034272
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1598.993960949
Atomization energy at 298.15 K (kcal/mol): -1608.030718058
Atomization enthalpy at 298.15 K (kcal/mol): -1617.514261575
Atomization free energy at 298.15 K (kcal/mol): -1488.064174947