Molecule SMILES: OC1CC(CC#N)C=C1
Rotational constants A, B, C (GHz): 4.81836, 0.82587, 0.75264
Dipole moment mu (Debye): 2.6301
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1467.3225
Zero-point vibrational energy (Hartree): 0.148195
Internal energy at 0 K (Hartree): -401.973631
Internal energy at 298.15 K (Hartree): -401.964951
Enthalpy at 298.15 K (Hartree): -401.964006
Free energy at 298.15 K (Hartree): -402.007821
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1816.8456329701
Atomization energy at 298.15 K (kcal/mol): -1827.3971968051
Atomization enthalpy at 298.15 K (kcal/mol): -1837.472481309
Atomization free energy at 298.15 K (kcal/mol): -1695.42264147