Molecule SMILES: C(C1CO1)N1N=CC=N1
Rotational constants A, B, C (GHz): 4.96866, 0.96909, 0.92181
Dipole moment mu (Debye): 1.7885
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1273.2288
Zero-point vibrational energy (Hartree): 0.126264
Internal energy at 0 K (Hartree): -434.040665
Internal energy at 298.15 K (Hartree): -434.03305
Enthalpy at 298.15 K (Hartree): -434.032106
Free energy at 298.15 K (Hartree): -434.074568
Heat capacity at 298.15 K (cal/mol K): 27.103
Atomization energy at 0 K (kcal/mol): -1561.701728588
Atomization energy at 298.15 K (kcal/mol): -1571.143229002
Atomization enthalpy at 298.15 K (kcal/mol): -1580.033149005
Atomization free energy at 298.15 K (kcal/mol): -1452.853389939