Molecule SMILES: C1C=CNC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.99169, 1.53534, 1.06594
Dipole moment mu (Debye): 5.941
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1064.7397
Zero-point vibrational energy (Hartree): 0.114119
Internal energy at 0 K (Hartree): -454.009415
Internal energy at 298.15 K (Hartree): -454.001595
Enthalpy at 298.15 K (Hartree): -454.000651
Free energy at 298.15 K (Hartree): -454.042338
Heat capacity at 298.15 K (cal/mol K): 28.517
Atomization energy at 0 K (kcal/mol): -1554.363010833
Atomization energy at 298.15 K (kcal/mol): -1562.7873191581
Atomization enthalpy at 298.15 K (kcal/mol): -1571.084243156
Atomization free energy at 298.15 K (kcal/mol): -1451.637277497