Molecule SMILES: CN=C(CC#C)NC=O
Rotational constants A, B, C (GHz): 1.98342, 1.2717, 0.78231
Dipole moment mu (Debye): 3.5463
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1406.6756
Zero-point vibrational energy (Hartree): 0.132882
Internal energy at 0 K (Hartree): -417.995604
Internal energy at 298.15 K (Hartree): -417.98553
Enthalpy at 298.15 K (Hartree): -417.984586
Free energy at 298.15 K (Hartree): -418.031594
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -1682.0297168831
Atomization energy at 298.15 K (kcal/mol): -1690.817352919
Atomization enthalpy at 298.15 K (kcal/mol): -1700.300268927
Atomization free energy at 298.15 K (kcal/mol): -1568.11361555