Molecule SMILES: CCC1OCC(CC)=C1
Rotational constants A, B, C (GHz): 4.7969, 0.79134, 0.72724
Dipole moment mu (Debye): 1.7308
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1679.0208
Zero-point vibrational energy (Hartree): 0.204837
Internal energy at 0 K (Hartree): -388.310217
Internal energy at 298.15 K (Hartree): -388.300063
Enthalpy at 298.15 K (Hartree): -388.299119
Free energy at 298.15 K (Hartree): -388.346095
Heat capacity at 298.15 K (cal/mol K): 36.805
Atomization energy at 0 K (kcal/mol): -2175.9753087601
Atomization energy at 298.15 K (kcal/mol): -2190.0453155581
Atomization enthalpy at 298.15 K (kcal/mol): -2203.086207596
Atomization free energy at 298.15 K (kcal/mol): -2022.492254941