Molecule SMILES: CNc1[nH]c(c(n1)O)N
Rotational constants A, B, C (GHz): 3.28268, 1.1351, 0.8584
Dipole moment mu (Debye): 2.3276
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.1653
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1316.5069
Zero-point vibrational energy (Hartree): 0.137213
Internal energy at 0 K (Hartree): -451.352808
Internal energy at 298.15 K (Hartree): -451.343368
Enthalpy at 298.15 K (Hartree): -451.342423
Free energy at 298.15 K (Hartree): -451.386962
Heat capacity at 298.15 K (cal/mol K): 34.345
Atomization energy at 0 K (kcal/mol): -1608.627479117
Atomization energy at 298.15 K (kcal/mol): -1617.811700841
Atomization enthalpy at 298.15 K (kcal/mol): -1627.29398934
Atomization free energy at 298.15 K (kcal/mol): -1492.943057422