Molecule SMILES: CCC1CC1(O)CC#N
Rotational constants A, B, C (GHz): 4.74358, 0.77825, 0.75022
Dipole moment mu (Debye): 3.2241
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1571.714
Zero-point vibrational energy (Hartree): 0.168943
Internal energy at 0 K (Hartree): -403.156079
Internal energy at 298.15 K (Hartree): -403.146028
Enthalpy at 298.15 K (Hartree): -403.145084
Free energy at 298.15 K (Hartree): -403.191481
Heat capacity at 298.15 K (cal/mol K): 36.565
Atomization energy at 0 K (kcal/mol): -1930.990775088
Atomization energy at 298.15 K (kcal/mol): -1942.4591295721
Atomization enthalpy at 298.15 K (kcal/mol): -1953.721033595
Atomization free energy at 298.15 K (kcal/mol): -1796.9573627241