Molecule SMILES: CN1C2CC2CC1C#N
Rotational constants A, B, C (GHz): 2.23154, 1.64371, 1.27608
Dipole moment mu (Debye): 4.6697
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1076.796
Zero-point vibrational energy (Hartree): 0.160657
Internal energy at 0 K (Hartree): -382.061894
Internal energy at 298.15 K (Hartree): -382.053645
Enthalpy at 298.15 K (Hartree): -382.052701
Free energy at 298.15 K (Hartree): -382.094734
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1859.960521342
Atomization energy at 298.15 K (kcal/mol): -1871.6710943001
Atomization enthalpy at 298.15 K (kcal/mol): -1882.340002318
Atomization free energy at 298.15 K (kcal/mol): -1730.9528285591