Molecule SMILES: OCC1(CCC=C1)C#N
Rotational constants A, B, C (GHz): 2.41942, 1.37554, 1.15785
Dipole moment mu (Debye): 3.4647
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1139.8314
Zero-point vibrational energy (Hartree): 0.148298
Internal energy at 0 K (Hartree): -401.971534
Internal energy at 298.15 K (Hartree): -401.962831
Enthalpy at 298.15 K (Hartree): -401.961887
Free energy at 298.15 K (Hartree): -402.00514
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1815.5297465971
Atomization energy at 298.15 K (kcal/mol): -1826.0668777251
Atomization enthalpy at 298.15 K (kcal/mol): -1836.142789738
Atomization free energy at 298.15 K (kcal/mol): -1693.7402898411