Molecule SMILES: c1c(c(ncn1)N)O
Rotational constants A, B, C (GHz): 3.44954, 2.38234, 1.40995
Dipole moment mu (Debye): 3.4242
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 804.9863
Zero-point vibrational energy (Hartree): 0.098235
Internal energy at 0 K (Hartree): -394.842162
Internal energy at 298.15 K (Hartree): -394.835506
Enthalpy at 298.15 K (Hartree): -394.834562
Free energy at 298.15 K (Hartree): -394.872588
Heat capacity at 298.15 K (cal/mol K): 25.639
Atomization energy at 0 K (kcal/mol): -1341.329980423
Atomization energy at 298.15 K (kcal/mol): -1348.706976227
Atomization enthalpy at 298.15 K (kcal/mol): -1355.818535724
Atomization free energy at 298.15 K (kcal/mol): -1252.797873158