Molecule SMILES: CC1C2C3CN1C23
Rotational constants A, B, C (GHz): 5.06664, 2.91608, 2.59939
Dipole moment mu (Debye): 1.5946
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 606.5433
Zero-point vibrational energy (Hartree): 0.138405
Internal energy at 0 K (Hartree): -288.561991
Internal energy at 298.15 K (Hartree): -288.55626
Enthalpy at 298.15 K (Hartree): -288.555315
Free energy at 298.15 K (Hartree): -288.591099
Heat capacity at 298.15 K (cal/mol K): 23.076
Atomization energy at 0 K (kcal/mol): -1502.909782869
Atomization energy at 298.15 K (kcal/mol): -1513.5341377481
Atomization enthalpy at 298.15 K (kcal/mol): -1522.42468526
Atomization free energy at 298.15 K (kcal/mol): -1396.808051113