Molecule SMILES: CNC1(CCC=C1)C#N
Rotational constants A, B, C (GHz): 2.37802, 1.41224, 1.17835
Dipole moment mu (Debye): 3.2229
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1154.1549
Zero-point vibrational energy (Hartree): 0.160202
Internal energy at 0 K (Hartree): -382.083533
Internal energy at 298.15 K (Hartree): -382.074585
Enthalpy at 298.15 K (Hartree): -382.073641
Free energy at 298.15 K (Hartree): -382.117321
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1873.539188593
Atomization energy at 298.15 K (kcal/mol): -1884.8111327601
Atomization enthalpy at 298.15 K (kcal/mol): -1895.480040778
Atomization free energy at 298.15 K (kcal/mol): -1745.126374342