Molecule SMILES: C1CN=C(NC1=O)CO
Rotational constants A, B, C (GHz): 3.42814, 1.12922, 0.87539
Dipole moment mu (Debye): 0.6779
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1271.446
Zero-point vibrational energy (Hartree): 0.137362
Internal energy at 0 K (Hartree): -455.199184
Internal energy at 298.15 K (Hartree): -455.1909
Enthalpy at 298.15 K (Hartree): -455.189956
Free energy at 298.15 K (Hartree): -455.232417
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1673.1021463401
Atomization energy at 298.15 K (kcal/mol): -1683.0123959771
Atomization enthalpy at 298.15 K (kcal/mol): -1692.495311985
Atomization free energy at 298.15 K (kcal/mol): -1557.199979022