Molecule SMILES: CC1CC(CN)(N1)C#N
Rotational constants A, B, C (GHz): 2.45598, 1.25516, 0.98748
Dipole moment mu (Debye): 4.4397
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1273.0709
Zero-point vibrational energy (Hartree): 0.171222
Internal energy at 0 K (Hartree): -399.31654
Internal energy at 298.15 K (Hartree): -399.306863
Enthalpy at 298.15 K (Hartree): -399.305919
Free energy at 298.15 K (Hartree): -399.350992
Heat capacity at 298.15 K (cal/mol K): 35.926
Atomization energy at 0 K (kcal/mol): -1870.806386898
Atomization energy at 298.15 K (kcal/mol): -1882.5088022391
Atomization enthalpy at 298.15 K (kcal/mol): -1893.770706262
Atomization free energy at 298.15 K (kcal/mol): -1735.8166508181