Molecule SMILES: c1(c(n[nH]n1)O)C(=N)N
Rotational constants A, B, C (GHz): 2.85904, 1.61842, 1.03376
Dipole moment mu (Debye): 4.6273
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1056.7026
Zero-point vibrational energy (Hartree): 0.103826
Internal energy at 0 K (Hartree): -466.210363
Internal energy at 298.15 K (Hartree): -466.202749
Enthalpy at 298.15 K (Hartree): -466.201805
Free energy at 298.15 K (Hartree): -466.242408
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1370.980408182
Atomization energy at 298.15 K (kcal/mol): -1378.644175599
Atomization enthalpy at 298.15 K (kcal/mol): -1386.348103592
Atomization free energy at 298.15 K (kcal/mol): -1273.720905745