Molecule SMILES: CC1CC1CNCC#N
Rotational constants A, B, C (GHz): 5.52595, 0.60338, 0.58209
Dipole moment mu (Debye): 4.7457
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1917.7098
Zero-point vibrational energy (Hartree): 0.182406
Internal energy at 0 K (Hartree): -383.257161
Internal energy at 298.15 K (Hartree): -383.247091
Enthalpy at 298.15 K (Hartree): -383.246147
Free energy at 298.15 K (Hartree): -383.293544
Heat capacity at 298.15 K (cal/mol K): 35.982
Atomization energy at 0 K (kcal/mol): -1982.149701331
Atomization energy at 298.15 K (kcal/mol): -1994.4946858881
Atomization enthalpy at 298.15 K (kcal/mol): -2006.349585916
Atomization free energy at 298.15 K (kcal/mol): -1841.9943111631