Molecule SMILES: CC1OCCCC(C)=C1
Rotational constants A, B, C (GHz): 2.12498, 1.46255, 0.93373
Dipole moment mu (Debye): 1.3963
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1342.0637
Zero-point vibrational energy (Hartree): 0.206053
Internal energy at 0 K (Hartree): -388.30605
Internal energy at 298.15 K (Hartree): -388.296725
Enthalpy at 298.15 K (Hartree): -388.295781
Free energy at 298.15 K (Hartree): -388.339767
Heat capacity at 298.15 K (cal/mol K): 36.216
Atomization energy at 0 K (kcal/mol): -2173.3604787571
Atomization energy at 298.15 K (kcal/mol): -2187.950690516
Atomization enthalpy at 298.15 K (kcal/mol): -2200.991582554
Atomization free energy at 298.15 K (kcal/mol): -2018.521377989