Molecule SMILES: C1C=CNC(=O)O1
Rotational constants A, B, C (GHz): 5.45422, 2.7998, 1.89843
Dipole moment mu (Debye): 4.3332
Isotropic polarizability alpha (Bohr^3): 52.29
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 625.7856
Zero-point vibrational energy (Hartree): 0.092239
Internal energy at 0 K (Hartree): -360.560766
Internal energy at 298.15 K (Hartree): -360.554947
Enthalpy at 298.15 K (Hartree): -360.554003
Free energy at 298.15 K (Hartree): -360.59055
Heat capacity at 298.15 K (cal/mol K): 21.22
Atomization energy at 0 K (kcal/mol): -1229.474618646
Atomization energy at 298.15 K (kcal/mol): -1236.4882867391
Atomization enthalpy at 298.15 K (kcal/mol): -1243.00747774
Atomization free energy at 298.15 K (kcal/mol): -1150.026959174