Molecule SMILES: CN1C2C3C=C(C)C1C23
Rotational constants A, B, C (GHz): 2.53768, 1.88543, 1.44999
Dipole moment mu (Debye): 0.4607
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 996.4491
Zero-point vibrational energy (Hartree): 0.171538
Internal energy at 0 K (Hartree): -365.971254
Internal energy at 298.15 K (Hartree): -365.963375
Enthalpy at 298.15 K (Hartree): -365.962431
Free energy at 298.15 K (Hartree): -366.0031
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1951.687276926
Atomization energy at 298.15 K (kcal/mol): -1964.519208467
Atomization enthalpy at 298.15 K (kcal/mol): -1975.78111249
Atomization free energy at 298.15 K (kcal/mol): -1815.67846623