Molecule SMILES: CCN1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 1.93125, 1.80892, 1.1242
Dipole moment mu (Debye): 4.0854
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1143.1471
Zero-point vibrational energy (Hartree): 0.159517
Internal energy at 0 K (Hartree): -382.008867
Internal energy at 298.15 K (Hartree): -382.000456
Enthalpy at 298.15 K (Hartree): -381.999511
Free energy at 298.15 K (Hartree): -382.042016
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1826.685601599
Atomization energy at 298.15 K (kcal/mol): -1838.294518099
Atomization enthalpy at 298.15 K (kcal/mol): -1848.962798608
Atomization free energy at 298.15 K (kcal/mol): -1697.871809097