Molecule SMILES: CCC1=CCC(CO)C1
Rotational constants A, B, C (GHz): 3.98767, 0.81444, 0.75359
Dipole moment mu (Debye): 1.3974
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1614.7167
Zero-point vibrational energy (Hartree): 0.205796
Internal energy at 0 K (Hartree): -388.309209
Internal energy at 298.15 K (Hartree): -388.299239
Enthalpy at 298.15 K (Hartree): -388.298295
Free energy at 298.15 K (Hartree): -388.344646
Heat capacity at 298.15 K (cal/mol K): 36.851
Atomization energy at 0 K (kcal/mol): -2175.3427796881
Atomization energy at 298.15 K (kcal/mol): -2189.5282481421
Atomization enthalpy at 298.15 K (kcal/mol): -2202.56914018
Atomization free energy at 298.15 K (kcal/mol): -2021.5829944001