Molecule SMILES: CNc1c([nH]cn1)O
Rotational constants A, B, C (GHz): 3.30644, 1.91388, 1.29251
Dipole moment mu (Debye): 1.626
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 922.1396
Zero-point vibrational energy (Hartree): 0.120831
Internal energy at 0 K (Hartree): -396.002866
Internal energy at 298.15 K (Hartree): -395.995276
Enthalpy at 298.15 K (Hartree): -395.994332
Free energy at 298.15 K (Hartree): -396.034879
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1441.830566845
Atomization energy at 298.15 K (kcal/mol): -1450.398574731
Atomization enthalpy at 298.15 K (kcal/mol): -1458.696126238
Atomization free energy at 298.15 K (kcal/mol): -1340.923354591