Molecule SMILES: C1C=CNC(=O)OC=N1
Rotational constants A, B, C (GHz): 2.43895, 1.89981, 1.29184
Dipole moment mu (Debye): 3.4048
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 960.7511
Zero-point vibrational energy (Hartree): 0.11425
Internal energy at 0 K (Hartree): -453.973281
Internal energy at 298.15 K (Hartree): -453.965814
Enthalpy at 298.15 K (Hartree): -453.964869
Free energy at 298.15 K (Hartree): -454.005433
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1531.688600627
Atomization energy at 298.15 K (kcal/mol): -1540.334419629
Atomization enthalpy at 298.15 K (kcal/mol): -1548.630716118
Atomization free energy at 298.15 K (kcal/mol): -1428.479057852