Molecule SMILES: C1CC=C(C1)CCO
Rotational constants A, B, C (GHz): 5.46911, 0.97444, 0.89298
Dipole moment mu (Debye): 1.3664
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1329.9322
Zero-point vibrational energy (Hartree): 0.177803
Internal energy at 0 K (Hartree): -349.018235
Internal energy at 298.15 K (Hartree): -349.009577
Enthalpy at 298.15 K (Hartree): -349.008633
Free energy at 298.15 K (Hartree): -349.052144
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -1896.944646784
Atomization energy at 298.15 K (kcal/mol): -1909.287121305
Atomization enthalpy at 298.15 K (kcal/mol): -1920.549652837
Atomization free energy at 298.15 K (kcal/mol): -1764.7241079211