Molecule SMILES: CC1CC2=C(C1)C=CN2
Rotational constants A, B, C (GHz): 4.35315, 1.18281, 0.96427
Dipole moment mu (Debye): 1.732
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1245.4308
Zero-point vibrational energy (Hartree): 0.174321
Internal energy at 0 K (Hartree): -366.063972
Internal energy at 298.15 K (Hartree): -366.056131
Enthalpy at 298.15 K (Hartree): -366.055187
Free energy at 298.15 K (Hartree): -366.096107
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -2009.868656388
Atomization energy at 298.15 K (kcal/mol): -2022.7244332711
Atomization enthalpy at 298.15 K (kcal/mol): -2033.986337294
Atomization free energy at 298.15 K (kcal/mol): -1874.0411957931