Molecule SMILES: CC1(O)CCC=C1C#N
Rotational constants A, B, C (GHz): 2.32331, 1.53079, 1.1497
Dipole moment mu (Debye): 3.864
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1117.6707
Zero-point vibrational energy (Hartree): 0.147249
Internal energy at 0 K (Hartree): -401.987197
Internal energy at 298.15 K (Hartree): -401.978316
Enthalpy at 298.15 K (Hartree): -401.977372
Free energy at 298.15 K (Hartree): -402.020661
Heat capacity at 298.15 K (cal/mol K): 33.381
Atomization energy at 0 K (kcal/mol): -1825.358420064
Atomization energy at 298.15 K (kcal/mol): -1835.78385459
Atomization enthalpy at 298.15 K (kcal/mol): -1845.859766603
Atomization free energy at 298.15 K (kcal/mol): -1703.47985703