Molecule SMILES: CN(C=N)c1c[nH]nn1
Rotational constants A, B, C (GHz): 4.28289, 1.10758, 0.88494
Dipole moment mu (Debye): 4.0598
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1244.791
Zero-point vibrational energy (Hartree): 0.126376
Internal energy at 0 K (Hartree): -430.24418
Internal energy at 298.15 K (Hartree): -430.235934
Enthalpy at 298.15 K (Hartree): -430.234989
Free energy at 298.15 K (Hartree): -430.277616
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1528.534112884
Atomization energy at 298.15 K (kcal/mol): -1537.57902761
Atomization enthalpy at 298.15 K (kcal/mol): -1546.468320104
Atomization free energy at 298.15 K (kcal/mol): -1419.032537366