Molecule SMILES: N=CN1CC(=O)CC1=N
Rotational constants A, B, C (GHz): 2.56724, 1.4246, 0.92669
Dipole moment mu (Debye): 1.7836
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1191.6642
Zero-point vibrational energy (Hartree): 0.125177
Internal energy at 0 K (Hartree): -434.109906
Internal energy at 298.15 K (Hartree): -434.101741
Enthalpy at 298.15 K (Hartree): -434.100797
Free energy at 298.15 K (Hartree): -434.14348
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1605.151079257
Atomization energy at 298.15 K (kcal/mol): -1614.247449721
Atomization enthalpy at 298.15 K (kcal/mol): -1623.137369724
Atomization free energy at 298.15 K (kcal/mol): -1496.096290147