Molecule SMILES: CC1CN2C=CN=C12
Rotational constants A, B, C (GHz): 4.76014, 1.84428, 1.43969
Dipole moment mu (Debye): 3.6513
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 872.1266
Zero-point vibrational energy (Hartree): 0.133005
Internal energy at 0 K (Hartree): -342.791166
Internal energy at 298.15 K (Hartree): -342.784336
Enthalpy at 298.15 K (Hartree): -342.783392
Free energy at 298.15 K (Hartree): -342.8225
Heat capacity at 298.15 K (cal/mol K): 25.497
Atomization energy at 0 K (kcal/mol): -1594.266935652
Atomization energy at 298.15 K (kcal/mol): -1604.20165814
Atomization enthalpy at 298.15 K (kcal/mol): -1613.092205652
Atomization free energy at 298.15 K (kcal/mol): -1486.812294492