Molecule SMILES: CC(=O)NC=NCCO
Rotational constants A, B, C (GHz): 4.24524, 0.59733, 0.59373
Dipole moment mu (Debye): 3.3206
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1945.2608
Zero-point vibrational energy (Hartree): 0.157475
Internal energy at 0 K (Hartree): -456.380906
Internal energy at 298.15 K (Hartree): -456.370444
Enthalpy at 298.15 K (Hartree): -456.3695
Free energy at 298.15 K (Hartree): -456.418174
Heat capacity at 298.15 K (cal/mol K): 35.972
Atomization energy at 0 K (kcal/mol): -1786.791716924
Atomization energy at 298.15 K (kcal/mol): -1797.112357447
Atomization enthalpy at 298.15 K (kcal/mol): -1807.781265465
Atomization free energy at 298.15 K (kcal/mol): -1660.0505866491