Molecule SMILES: c12c(non1)oc(n2)N
Rotational constants A, B, C (GHz): 5.48244, 1.38857, 1.10823
Dipole moment mu (Debye): 6.5884
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 963.2598
Zero-point vibrational energy (Hartree): 0.067638
Internal energy at 0 K (Hartree): -484.822034
Internal energy at 298.15 K (Hartree): -484.815706
Enthalpy at 298.15 K (Hartree): -484.814762
Free energy at 298.15 K (Hartree): -484.852613
Heat capacity at 298.15 K (cal/mol K): 24.275
Atomization energy at 0 K (kcal/mol): -1139.91402413
Atomization energy at 298.15 K (kcal/mol): -1145.719109889
Atomization enthalpy at 298.15 K (kcal/mol): -1151.644049867
Atomization free energy at 298.15 K (kcal/mol): -1061.843119404