Molecule SMILES: CCN=C(C#C)NC=O
Rotational constants A, B, C (GHz): 1.86058, 1.28171, 0.79067
Dipole moment mu (Debye): 4.6882
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1427.3541
Zero-point vibrational energy (Hartree): 0.13311
Internal energy at 0 K (Hartree): -417.995682
Internal energy at 298.15 K (Hartree): -417.985587
Enthalpy at 298.15 K (Hartree): -417.984643
Free energy at 298.15 K (Hartree): -418.032269
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -1682.078662585
Atomization energy at 298.15 K (kcal/mol): -1690.853120932
Atomization enthalpy at 298.15 K (kcal/mol): -1700.33603694
Atomization free energy at 298.15 K (kcal/mol): -1568.537184125