Molecule SMILES: CC1N2CC1(C#N)C2C
Rotational constants A, B, C (GHz): 1.95925, 1.6338, 1.19873
Dipole moment mu (Debye): 2.5145
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1140.7305
Zero-point vibrational energy (Hartree): 0.159438
Internal energy at 0 K (Hartree): -382.011348
Internal energy at 298.15 K (Hartree): -382.002555
Enthalpy at 298.15 K (Hartree): -382.001611
Free energy at 298.15 K (Hartree): -382.044692
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1828.242451428
Atomization energy at 298.15 K (kcal/mol): -1839.61165949
Atomization enthalpy at 298.15 K (kcal/mol): -1850.280567508
Atomization free energy at 298.15 K (kcal/mol): -1699.551023181