Molecule SMILES: CCC1OCC(=C1)C#N
Rotational constants A, B, C (GHz): 5.04885, 0.84815, 0.76748
Dipole moment mu (Debye): 3.4841
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1478.5435
Zero-point vibrational energy (Hartree): 0.14744
Internal energy at 0 K (Hartree): -401.975686
Internal energy at 298.15 K (Hartree): -401.966729
Enthalpy at 298.15 K (Hartree): -401.965785
Free energy at 298.15 K (Hartree): -402.010145
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1818.1351639651
Atomization energy at 298.15 K (kcal/mol): -1828.512907807
Atomization enthalpy at 298.15 K (kcal/mol): -1838.58881982
Atomization free energy at 298.15 K (kcal/mol): -1696.8809723861