Molecule SMILES: CCC(OC)C(C)C=O
Rotational constants A, B, C (GHz): 1.9533, 1.17026, 0.86558
Dipole moment mu (Debye): 3.4531
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1464.039
Zero-point vibrational energy (Hartree): 0.201677
Internal energy at 0 K (Hartree): -425.43165
Internal energy at 298.15 K (Hartree): -425.420059
Enthalpy at 298.15 K (Hartree): -425.419115
Free energy at 298.15 K (Hartree): -425.469476
Heat capacity at 298.15 K (cal/mol K): 40.086
Atomization energy at 0 K (kcal/mol): -2115.4997563941
Atomization energy at 298.15 K (kcal/mol): -2128.66740525
Atomization enthalpy at 298.15 K (kcal/mol): -2141.708297288
Atomization free energy at 298.15 K (kcal/mol): -1962.983066435