Molecule SMILES: OC1CC11CC(N1)C#N
Rotational constants A, B, C (GHz): 4.82437, 0.88516, 0.83916
Dipole moment mu (Debye): 5.395
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1357.6571
Zero-point vibrational energy (Hartree): 0.135632
Internal energy at 0 K (Hartree): -417.969018
Internal energy at 298.15 K (Hartree): -417.960485
Enthalpy at 298.15 K (Hartree): -417.959541
Free energy at 298.15 K (Hartree): -418.002489
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1665.3467626091
Atomization energy at 298.15 K (kcal/mol): -1675.1013900141
Atomization enthalpy at 298.15 K (kcal/mol): -1684.584306022
Atomization free energy at 298.15 K (kcal/mol): -1549.8499661051