Molecule SMILES: C(c1[nH]c(c(n1)N)N)O
Rotational constants A, B, C (GHz): 3.31869, 1.08988, 0.85108
Dipole moment mu (Debye): 1.4802
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1324.328
Zero-point vibrational energy (Hartree): 0.137931
Internal energy at 0 K (Hartree): -451.351428
Internal energy at 298.15 K (Hartree): -451.342177
Enthalpy at 298.15 K (Hartree): -451.341233
Free energy at 298.15 K (Hartree): -451.385658
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1607.761516697
Atomization energy at 298.15 K (kcal/mol): -1617.064337622
Atomization enthalpy at 298.15 K (kcal/mol): -1626.54725363
Atomization free energy at 298.15 K (kcal/mol): -1492.124785686