Molecule SMILES: CCC1(O)COC(C)C1
Rotational constants A, B, C (GHz): 3.45417, 0.99142, 0.95406
Dipole moment mu (Debye): 1.5746
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1396.8884
Zero-point vibrational energy (Hartree): 0.204426
Internal energy at 0 K (Hartree): -425.443527
Internal energy at 298.15 K (Hartree): -425.433392
Enthalpy at 298.15 K (Hartree): -425.432448
Free energy at 298.15 K (Hartree): -425.47849
Heat capacity at 298.15 K (cal/mol K): 38.072
Atomization energy at 0 K (kcal/mol): -2122.9526807871
Atomization energy at 298.15 K (kcal/mol): -2137.0339827471
Atomization enthalpy at 298.15 K (kcal/mol): -2150.0748747851
Atomization free energy at 298.15 K (kcal/mol): -1968.639432561