Molecule SMILES: CNc1[nH]c(c(n1)N)O
Rotational constants A, B, C (GHz): 3.40935, 1.11136, 0.86555
Dipole moment mu (Debye): 1.5364
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.1675
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1317.2972
Zero-point vibrational energy (Hartree): 0.137508
Internal energy at 0 K (Hartree): -451.348783
Internal energy at 298.15 K (Hartree): -451.339485
Enthalpy at 298.15 K (Hartree): -451.33854
Free energy at 298.15 K (Hartree): -451.383212
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -1606.101755392
Atomization energy at 298.15 K (kcal/mol): -1615.3750833941
Atomization enthalpy at 298.15 K (kcal/mol): -1624.857371893
Atomization free energy at 298.15 K (kcal/mol): -1490.589898672