Molecule SMILES: CC1OCCC(C)=C1
Rotational constants A, B, C (GHz): 3.19758, 1.72049, 1.20957
Dipole moment mu (Debye): 1.2551
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1056.4333
Zero-point vibrational energy (Hartree): 0.177232
Internal energy at 0 K (Hartree): -349.026068
Internal energy at 298.15 K (Hartree): -349.017814
Enthalpy at 298.15 K (Hartree): -349.01687
Free energy at 298.15 K (Hartree): -349.058388
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1901.859924781
Atomization energy at 298.15 K (kcal/mol): -1914.455912938
Atomization enthalpy at 298.15 K (kcal/mol): -1925.71844447
Atomization free energy at 298.15 K (kcal/mol): -1768.642274117