Molecule SMILES: CCCC(O)C1COC1
Rotational constants A, B, C (GHz): 3.48247, 0.75543, 0.66027
Dipole moment mu (Debye): 2.5146
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1765.891
Zero-point vibrational energy (Hartree): 0.204326
Internal energy at 0 K (Hartree): -425.406289
Internal energy at 298.15 K (Hartree): -425.395782
Enthalpy at 298.15 K (Hartree): -425.394837
Free energy at 298.15 K (Hartree): -425.44305
Heat capacity at 298.15 K (cal/mol K): 37.405
Atomization energy at 0 K (kcal/mol): -2099.5855006451
Atomization energy at 298.15 K (kcal/mol): -2113.433369257
Atomization enthalpy at 298.15 K (kcal/mol): -2126.473633786
Atomization free energy at 298.15 K (kcal/mol): -1946.4005136011