Molecule SMILES: c1[nH]c2c(n1)N=CNC2
Rotational constants A, B, C (GHz): 3.74071, 1.68071, 1.16809
Dipole moment mu (Debye): 6.3957
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 974.9171
Zero-point vibrational energy (Hartree): 0.117678
Internal energy at 0 K (Hartree): -413.035212
Internal energy at 298.15 K (Hartree): -413.02842
Enthalpy at 298.15 K (Hartree): -413.027476
Free energy at 298.15 K (Hartree): -413.066582
Heat capacity at 298.15 K (cal/mol K): 26.058
Atomization energy at 0 K (kcal/mol): -1546.35160343
Atomization energy at 298.15 K (kcal/mol): -1555.420991007
Atomization enthalpy at 298.15 K (kcal/mol): -1563.717915005
Atomization free energy at 298.15 K (kcal/mol): -1442.547182123