Molecule SMILES: CC1(CN1)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.59901, 1.30222, 1.06723
Dipole moment mu (Debye): 2.5815
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1146.7358
Zero-point vibrational energy (Hartree): 0.150086
Internal energy at 0 K (Hartree): -398.150763
Internal energy at 298.15 K (Hartree): -398.142794
Enthalpy at 298.15 K (Hartree): -398.14185
Free energy at 298.15 K (Hartree): -398.183389
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1767.122447319
Atomization energy at 298.15 K (kcal/mol): -1778.119542544
Atomization enthalpy at 298.15 K (kcal/mol): -1788.195454557
Atomization free energy at 298.15 K (kcal/mol): -1644.357841577