Molecule SMILES: CCC1OC(CC)C=C1
Rotational constants A, B, C (GHz): 2.31256, 1.19944, 0.87417
Dipole moment mu (Debye): 1.3065
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1440.0869
Zero-point vibrational energy (Hartree): 0.204797
Internal energy at 0 K (Hartree): -388.310375
Internal energy at 298.15 K (Hartree): -388.300467
Enthalpy at 298.15 K (Hartree): -388.299523
Free energy at 298.15 K (Hartree): -388.34573
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -2176.0744551821
Atomization energy at 298.15 K (kcal/mol): -2190.2988291941
Atomization enthalpy at 298.15 K (kcal/mol): -2203.339721232
Atomization free energy at 298.15 K (kcal/mol): -2022.263214156