Molecule SMILES: CCC1OC(C=C1)C#N
Rotational constants A, B, C (GHz): 3.51333, 1.02389, 0.86046
Dipole moment mu (Debye): 4.5567
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1358.0486
Zero-point vibrational energy (Hartree): 0.14722
Internal energy at 0 K (Hartree): -401.966687
Internal energy at 298.15 K (Hartree): -401.957867
Enthalpy at 298.15 K (Hartree): -401.956922
Free energy at 298.15 K (Hartree): -402.000918
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1812.488210474
Atomization energy at 298.15 K (kcal/mol): -1822.9519230491
Atomization enthalpy at 298.15 K (kcal/mol): -1833.027207553
Atomization free energy at 298.15 K (kcal/mol): -1691.090946843