Molecule SMILES: CC1(CN1)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.65761, 1.20177, 1.01315
Dipole moment mu (Debye): 1.667
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1189.592
Zero-point vibrational energy (Hartree): 0.15007
Internal energy at 0 K (Hartree): -398.125621
Internal energy at 298.15 K (Hartree): -398.117582
Enthalpy at 298.15 K (Hartree): -398.116637
Free energy at 298.15 K (Hartree): -398.158688
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1751.3456160411
Atomization energy at 298.15 K (kcal/mol): -1762.2987856361
Atomization enthalpy at 298.15 K (kcal/mol): -1772.37407014
Atomization free energy at 298.15 K (kcal/mol): -1628.857741768