Molecule SMILES: C1C(=CC(=O)N1)N
Rotational constants A, B, C (GHz): 6.59864, 2.09614, 1.61117
Dipole moment mu (Debye): 5.8308
Isotropic polarizability alpha (Bohr^3): 58.17
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 720.0313
Zero-point vibrational energy (Hartree): 0.103848
Internal energy at 0 K (Hartree): -340.687222
Internal energy at 298.15 K (Hartree): -340.680857
Enthalpy at 298.15 K (Hartree): -340.679913
Free energy at 298.15 K (Hartree): -340.717088
Heat capacity at 298.15 K (cal/mol K): 24.108
Atomization energy at 0 K (kcal/mol): -1296.555958255
Atomization energy at 298.15 K (kcal/mol): -1304.115559178
Atomization enthalpy at 298.15 K (kcal/mol): -1311.227746184
Atomization free energy at 298.15 K (kcal/mol): -1210.422190388