Molecule SMILES: O=C1C=CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.07491, 1.85298, 1.40339
Dipole moment mu (Debye): 3.6942
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 912.6992
Zero-point vibrational energy (Hartree): 0.127068
Internal energy at 0 K (Hartree): -400.732046
Internal energy at 298.15 K (Hartree): -400.72558
Enthalpy at 298.15 K (Hartree): -400.724636
Free energy at 298.15 K (Hartree): -400.76277
Heat capacity at 298.15 K (cal/mol K): 26.232
Atomization energy at 0 K (kcal/mol): -1665.5914911191
Atomization energy at 298.15 K (kcal/mol): -1675.7552543921
Atomization enthalpy at 298.15 K (kcal/mol): -1684.645174395
Atomization free energy at 298.15 K (kcal/mol): -1555.364515197