Molecule SMILES: NC1(CCC11CO1)C#N
Rotational constants A, B, C (GHz): 2.26861, 1.48792, 1.40886
Dipole moment mu (Debye): 4.224
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1039.5354
Zero-point vibrational energy (Hartree): 0.135648
Internal energy at 0 K (Hartree): -417.977471
Internal energy at 298.15 K (Hartree): -417.96886
Enthalpy at 298.15 K (Hartree): -417.967916
Free energy at 298.15 K (Hartree): -418.010674
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1670.651096186
Atomization energy at 298.15 K (kcal/mol): -1680.3567778891
Atomization enthalpy at 298.15 K (kcal/mol): -1689.839693897
Atomization free energy at 298.15 K (kcal/mol): -1554.98612727