Molecule SMILES: CN1CC23NC(C=C2)C13
Rotational constants A, B, C (GHz): 3.46993, 1.4421, 1.4204
Dipole moment mu (Debye): 1.8642
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1016.7606
Zero-point vibrational energy (Hartree): 0.159793
Internal energy at 0 K (Hartree): -381.907078
Internal energy at 298.15 K (Hartree): -381.899806
Enthalpy at 298.15 K (Hartree): -381.898862
Free energy at 298.15 K (Hartree): -381.938255
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1762.812087998
Atomization energy at 298.15 K (kcal/mol): -1775.135737249
Atomization enthalpy at 298.15 K (kcal/mol): -1785.804645267
Atomization free energy at 298.15 K (kcal/mol): -1632.760847748