Molecule SMILES: c1c(n2cnoc2n1)O
Rotational constants A, B, C (GHz): 3.51174, 1.7608, 1.17277
Dipole moment mu (Debye): 4.7967
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 925.0066
Zero-point vibrational energy (Hartree): 0.079405
Internal energy at 0 K (Hartree): -468.788449
Internal energy at 298.15 K (Hartree): -468.781865
Enthalpy at 298.15 K (Hartree): -468.780921
Free energy at 298.15 K (Hartree): -468.819503
Heat capacity at 298.15 K (cal/mol K): 24.656
Atomization energy at 0 K (kcal/mol): -1267.4433057091
Atomization energy at 298.15 K (kcal/mol): -1273.976929417
Atomization enthalpy at 298.15 K (kcal/mol): -1280.4948654
Atomization free energy at 298.15 K (kcal/mol): -1183.293093791