Molecule SMILES: CCCC1=CCOC1=O
Rotational constants A, B, C (GHz): 3.40937, 0.98695, 0.81655
Dipole moment mu (Debye): 4.2783
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1441.2836
Zero-point vibrational energy (Hartree): 0.159405
Internal energy at 0 K (Hartree): -423.088881
Internal energy at 298.15 K (Hartree): -423.079961
Enthalpy at 298.15 K (Hartree): -423.079017
Free energy at 298.15 K (Hartree): -423.123325
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1901.0943638011
Atomization energy at 298.15 K (kcal/mol): -1912.3838782201
Atomization enthalpy at 298.15 K (kcal/mol): -1923.0527862381
Atomization free energy at 298.15 K (kcal/mol): -1773.1973619481