Molecule SMILES: CCn1c(cnn1)C#N
Rotational constants A, B, C (GHz): 2.05981, 1.82423, 1.0419
Dipole moment mu (Debye): 2.0258
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1106.583
Zero-point vibrational energy (Hartree): 0.114008
Internal energy at 0 K (Hartree): -413.006704
Internal energy at 298.15 K (Hartree): -412.9986
Enthalpy at 298.15 K (Hartree): -412.997656
Free energy at 298.15 K (Hartree): -413.04052
Heat capacity at 298.15 K (cal/mol K): 28.555
Atomization energy at 0 K (kcal/mol): -1528.462576858
Atomization energy at 298.15 K (kcal/mol): -1536.708672627
Atomization enthalpy at 298.15 K (kcal/mol): -1545.005596625
Atomization free energy at 298.15 K (kcal/mol): -1426.193042565