Molecule SMILES: N#CC1C2CC1C2C#N
Rotational constants A, B, C (GHz): 3.56801, 1.17504, 0.98647
Dipole moment mu (Debye): 3.8973
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.3245
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1151.4457
Zero-point vibrational energy (Hartree): 0.11433
Internal energy at 0 K (Hartree): -379.646367
Internal energy at 298.15 K (Hartree): -379.639062
Enthalpy at 298.15 K (Hartree): -379.638118
Free energy at 298.15 K (Hartree): -379.678383
Heat capacity at 298.15 K (cal/mol K): 27.598
Atomization energy at 0 K (kcal/mol): -1599.898828927
Atomization energy at 298.15 K (kcal/mol): -1608.6475594051
Atomization enthalpy at 298.15 K (kcal/mol): -1616.944483403
Atomization free energy at 298.15 K (kcal/mol): -1497.115992272