Molecule SMILES: O=CC12NC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.31306, 1.59235, 1.41131
Dipole moment mu (Debye): 1.6455
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 939.5052
Zero-point vibrational energy (Hartree): 0.12484
Internal energy at 0 K (Hartree): -400.694117
Internal energy at 298.15 K (Hartree): -400.687159
Enthalpy at 298.15 K (Hartree): -400.686214
Free energy at 298.15 K (Hartree): -400.725656
Heat capacity at 298.15 K (cal/mol K): 27.615
Atomization energy at 0 K (kcal/mol): -1641.790702258
Atomization energy at 298.15 K (kcal/mol): -1651.6457311031
Atomization enthalpy at 298.15 K (kcal/mol): -1660.535023597
Atomization free energy at 298.15 K (kcal/mol): -1532.075146171