Molecule SMILES: c1c(n2cn[nH]c2n1)O
Rotational constants A, B, C (GHz): 3.46926, 1.74357, 1.16426
Dipole moment mu (Debye): 2.1115
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 944.6483
Zero-point vibrational energy (Hartree): 0.092161
Internal energy at 0 K (Hartree): -448.938952
Internal energy at 298.15 K (Hartree): -448.93202
Enthalpy at 298.15 K (Hartree): -448.931076
Free energy at 298.15 K (Hartree): -448.970257
Heat capacity at 298.15 K (cal/mol K): 25.969
Atomization energy at 0 K (kcal/mol): -1349.614354241
Atomization energy at 298.15 K (kcal/mol): -1356.8181575611
Atomization enthalpy at 298.15 K (kcal/mol): -1363.9290895491
Atomization free energy at 298.15 K (kcal/mol): -1258.884082949