Molecule SMILES: c1c([nH]c2n1cnn2)O
Rotational constants A, B, C (GHz): 5.54763, 1.31573, 1.0635
Dipole moment mu (Debye): 6.9934
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1017.274
Zero-point vibrational energy (Hartree): 0.091613
Internal energy at 0 K (Hartree): -448.938073
Internal energy at 298.15 K (Hartree): -448.931084
Enthalpy at 298.15 K (Hartree): -448.930139
Free energy at 298.15 K (Hartree): -448.969313
Heat capacity at 298.15 K (cal/mol K): 26.547
Atomization energy at 0 K (kcal/mol): -1349.06277383
Atomization energy at 298.15 K (kcal/mol): -1356.230809137
Atomization enthalpy at 298.15 K (kcal/mol): -1363.341113616
Atomization free energy at 298.15 K (kcal/mol): -1258.291714453