Molecule SMILES: CCCC1CN=C(C)O1
Rotational constants A, B, C (GHz): 3.29789, 0.87611, 0.75003
Dipole moment mu (Debye): 1.4909
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1614.0872
Zero-point vibrational energy (Hartree): 0.193872
Internal energy at 0 K (Hartree): -404.389571
Internal energy at 298.15 K (Hartree): -404.379657
Enthalpy at 298.15 K (Hartree): -404.378713
Free energy at 298.15 K (Hartree): -404.425408
Heat capacity at 298.15 K (cal/mol K): 35.617
Atomization energy at 0 K (kcal/mol): -2077.166486602
Atomization energy at 298.15 K (kcal/mol): -2090.4979153071
Atomization enthalpy at 298.15 K (kcal/mol): -2102.94581134
Atomization free energy at 298.15 K (kcal/mol): -1930.0350788811