Molecule SMILES: CNc1c([nH]c(n1)O)N
Rotational constants A, B, C (GHz): 2.30848, 1.42286, 0.90001
Dipole moment mu (Debye): 2.6567
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.1624
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1260.2204
Zero-point vibrational energy (Hartree): 0.137303
Internal energy at 0 K (Hartree): -451.35283
Internal energy at 298.15 K (Hartree): -451.343572
Enthalpy at 298.15 K (Hartree): -451.342628
Free energy at 298.15 K (Hartree): -451.386697
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1608.641284315
Atomization energy at 298.15 K (kcal/mol): -1617.939712677
Atomization enthalpy at 298.15 K (kcal/mol): -1627.422628685
Atomization free energy at 298.15 K (kcal/mol): -1492.7767675371