Molecule SMILES: ON=C1C=CCN2CC12
Rotational constants A, B, C (GHz): 3.323, 1.33798, 1.04703
Dipole moment mu (Debye): 1.3491
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1129.6569
Zero-point vibrational energy (Hartree): 0.137377
Internal energy at 0 K (Hartree): -417.950192
Internal energy at 298.15 K (Hartree): -417.942606
Enthalpy at 298.15 K (Hartree): -417.941661
Free energy at 298.15 K (Hartree): -417.98217
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1653.5332781751
Atomization energy at 298.15 K (kcal/mol): -1663.8821566031
Atomization enthalpy at 298.15 K (kcal/mol): -1673.364445102
Atomization free energy at 298.15 K (kcal/mol): -1537.0996107341