Molecule SMILES: CCCOCCOC=O
Rotational constants A, B, C (GHz): 2.59914, 0.73121, 0.59701
Dipole moment mu (Debye): 4.4911
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1888.0262
Zero-point vibrational energy (Hartree): 0.179816
Internal energy at 0 K (Hartree): -461.380548
Internal energy at 298.15 K (Hartree): -461.369784
Enthalpy at 298.15 K (Hartree): -461.36884
Free energy at 298.15 K (Hartree): -461.418409
Heat capacity at 298.15 K (cal/mol K): 36.424
Atomization energy at 0 K (kcal/mol): -1947.0995586271
Atomization energy at 298.15 K (kcal/mol): -1959.0084244291
Atomization enthalpy at 298.15 K (kcal/mol): -1970.863324457
Atomization free energy at 298.15 K (kcal/mol): -1807.7197695831