Molecule SMILES: c1cn2c(cnc2[nH]1)O
Rotational constants A, B, C (GHz): 3.40293, 1.74797, 1.15865
Dipole moment mu (Debye): 3.5014
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 965.3922
Zero-point vibrational energy (Hartree): 0.103531
Internal energy at 0 K (Hartree): -432.901252
Internal energy at 298.15 K (Hartree): -432.894077
Enthalpy at 298.15 K (Hartree): -432.893133
Free energy at 298.15 K (Hartree): -432.932685
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1474.561436285
Atomization energy at 298.15 K (kcal/mol): -1482.501935171
Atomization enthalpy at 298.15 K (kcal/mol): -1490.205863164
Atomization free energy at 298.15 K (kcal/mol): -1377.534112178