Molecule SMILES: C1CN=C(OC1)NC=O
Rotational constants A, B, C (GHz): 3.87778, 1.0907, 0.87921
Dipole moment mu (Debye): 4.7765
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1285.2582
Zero-point vibrational energy (Hartree): 0.137675
Internal energy at 0 K (Hartree): -455.186555
Internal energy at 298.15 K (Hartree): -455.178316
Enthalpy at 298.15 K (Hartree): -455.177372
Free energy at 298.15 K (Hartree): -455.220276
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1665.177335179
Atomization energy at 298.15 K (kcal/mol): -1675.115822721
Atomization enthalpy at 298.15 K (kcal/mol): -1684.598738729
Atomization free energy at 298.15 K (kcal/mol): -1549.581392253