Molecule SMILES: c12c(n[nH]n1)oc(n2)N
Rotational constants A, B, C (GHz): 5.55339, 1.38704, 1.11057
Dipole moment mu (Debye): 2.7532
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 976.9414
Zero-point vibrational energy (Hartree): 0.081409
Internal energy at 0 K (Hartree): -464.987543
Internal energy at 298.15 K (Hartree): -464.98102
Enthalpy at 298.15 K (Hartree): -464.980076
Free energy at 298.15 K (Hartree): -465.018247
Heat capacity at 298.15 K (cal/mol K): 24.978
Atomization energy at 0 K (kcal/mol): -1231.501472716
Atomization energy at 298.15 K (kcal/mol): -1238.072746964
Atomization enthalpy at 298.15 K (kcal/mol): -1244.590682947
Atomization free energy at 298.15 K (kcal/mol): -1146.771442482