Molecule SMILES: ON=C1CC2C3CN3C12
Rotational constants A, B, C (GHz): 3.76511, 1.2511, 1.16258
Dipole moment mu (Debye): 1.8332
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1084.1919
Zero-point vibrational energy (Hartree): 0.13629
Internal energy at 0 K (Hartree): -417.885563
Internal energy at 298.15 K (Hartree): -417.878174
Enthalpy at 298.15 K (Hartree): -417.87723
Free energy at 298.15 K (Hartree): -417.917421
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1612.977999014
Atomization energy at 298.15 K (kcal/mol): -1623.4504967151
Atomization enthalpy at 298.15 K (kcal/mol): -1632.933412723
Atomization free energy at 298.15 K (kcal/mol): -1496.469030493