Molecule SMILES: NC1(CC11CCC1)C#N
Rotational constants A, B, C (GHz): 2.54061, 1.37082, 1.13777
Dipole moment mu (Debye): 3.1775
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1154.4523
Zero-point vibrational energy (Hartree): 0.159791
Internal energy at 0 K (Hartree): -382.057317
Internal energy at 298.15 K (Hartree): -382.048469
Enthalpy at 298.15 K (Hartree): -382.047525
Free energy at 298.15 K (Hartree): -382.090861
Heat capacity at 298.15 K (cal/mol K): 33.596
Atomization energy at 0 K (kcal/mol): -1857.088412649
Atomization energy at 298.15 K (kcal/mol): -1868.4231077161
Atomization enthalpy at 298.15 K (kcal/mol): -1879.092015734
Atomization free energy at 298.15 K (kcal/mol): -1728.5224862021