Molecule SMILES: OC1CCC(CC#N)=C1
Rotational constants A, B, C (GHz): 4.32946, 0.86355, 0.78561
Dipole moment mu (Debye): 2.869
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1434.4048
Zero-point vibrational energy (Hartree): 0.148077
Internal energy at 0 K (Hartree): -401.976651
Internal energy at 298.15 K (Hartree): -401.967778
Enthalpy at 298.15 K (Hartree): -401.966834
Free energy at 298.15 K (Hartree): -402.011215
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1818.7407101501
Atomization energy at 298.15 K (kcal/mol): -1829.1711647481
Atomization enthalpy at 298.15 K (kcal/mol): -1839.247076761
Atomization free energy at 298.15 K (kcal/mol): -1697.5524070161