Molecule SMILES: N1=CC2=C(N3CC2C3)O1
Rotational constants A, B, C (GHz): 4.24153, 1.63131, 1.41747
Dipole moment mu (Debye): 4.4209
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 895.165
Zero-point vibrational energy (Hartree): 0.11616
Internal energy at 0 K (Hartree): -416.710807
Internal energy at 298.15 K (Hartree): -416.704968
Enthalpy at 298.15 K (Hartree): -416.704024
Free energy at 298.15 K (Hartree): -416.741045
Heat capacity at 298.15 K (cal/mol K): 23.931
Atomization energy at 0 K (kcal/mol): -1503.659656124
Atomization energy at 298.15 K (kcal/mol): -1513.327687287
Atomization enthalpy at 298.15 K (kcal/mol): -1521.624611285
Atomization free energy at 298.15 K (kcal/mol): -1399.505084795