Molecule SMILES: CNC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.64738, 1.92888, 1.42292
Dipole moment mu (Debye): 4.4304
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 955.5871
Zero-point vibrational energy (Hartree): 0.15418
Internal energy at 0 K (Hartree): -343.97643
Internal energy at 298.15 K (Hartree): -343.968067
Enthalpy at 298.15 K (Hartree): -343.967122
Free energy at 298.15 K (Hartree): -344.009141
Heat capacity at 298.15 K (cal/mol K): 30.769
Atomization energy at 0 K (kcal/mol): -1710.179143114
Atomization energy at 298.15 K (kcal/mol): -1720.9289997931
Atomization enthalpy at 298.15 K (kcal/mol): -1731.004911806
Atomization free energy at 298.15 K (kcal/mol): -1590.217620075