Molecule SMILES: CCC1(CN(C1)C)C#N
Rotational constants A, B, C (GHz): 2.50281, 1.18255, 0.95913
Dipole moment mu (Debye): 4.4945
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1339.0999
Zero-point vibrational energy (Hartree): 0.181615
Internal energy at 0 K (Hartree): -383.266252
Internal energy at 298.15 K (Hartree): -383.256428
Enthalpy at 298.15 K (Hartree): -383.255484
Free energy at 298.15 K (Hartree): -383.300995
Heat capacity at 298.15 K (cal/mol K): 35.872
Atomization energy at 0 K (kcal/mol): -1987.85438565
Atomization energy at 298.15 K (kcal/mol): -2000.3537374211
Atomization enthalpy at 298.15 K (kcal/mol): -2012.208637449
Atomization free energy at 298.15 K (kcal/mol): -1846.669880722