Molecule SMILES: CC1CCC11NC1C#N
Rotational constants A, B, C (GHz): 2.61299, 1.22412, 1.10349
Dipole moment mu (Debye): 4.8524
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1203.6253
Zero-point vibrational energy (Hartree): 0.159361
Internal energy at 0 K (Hartree): -382.051941
Internal energy at 298.15 K (Hartree): -382.043094
Enthalpy at 298.15 K (Hartree): -382.04215
Free energy at 298.15 K (Hartree): -382.085876
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -1853.714924265
Atomization energy at 298.15 K (kcal/mol): -1865.0502468411
Atomization enthalpy at 298.15 K (kcal/mol): -1875.719154859
Atomization free energy at 298.15 K (kcal/mol): -1725.3943538371