Molecule SMILES: CC1(CN1)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.6413, 1.25652, 1.03662
Dipole moment mu (Debye): 3.9271
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1165.2658
Zero-point vibrational energy (Hartree): 0.150211
Internal energy at 0 K (Hartree): -398.147146
Internal energy at 298.15 K (Hartree): -398.139199
Enthalpy at 298.15 K (Hartree): -398.138255
Free energy at 298.15 K (Hartree): -398.179848
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1764.8527472661
Atomization energy at 298.15 K (kcal/mol): -1775.8636476891
Atomization enthalpy at 298.15 K (kcal/mol): -1785.939559702
Atomization free energy at 298.15 K (kcal/mol): -1642.135832208