Molecule SMILES: CC1(C)CCC1(N)C#N
Rotational constants A, B, C (GHz): 2.15728, 1.47221, 1.36264
Dipole moment mu (Debye): 4.1983
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1118.8218
Zero-point vibrational energy (Hartree): 0.1817
Internal energy at 0 K (Hartree): -383.277246
Internal energy at 298.15 K (Hartree): -383.267447
Enthalpy at 298.15 K (Hartree): -383.266503
Free energy at 298.15 K (Hartree): -383.31094
Heat capacity at 298.15 K (cal/mol K): 37.679
Atomization energy at 0 K (kcal/mol): -1994.7532195961
Atomization energy at 298.15 K (kcal/mol): -2007.2682590921
Atomization enthalpy at 298.15 K (kcal/mol): -2019.12315912
Atomization free energy at 298.15 K (kcal/mol): -1852.9104577271