Molecule SMILES: CCCOCC1CC1O
Rotational constants A, B, C (GHz): 5.12648, 0.54779, 0.52474
Dipole moment mu (Debye): 1.0402
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 2184.9428
Zero-point vibrational energy (Hartree): 0.203445
Internal energy at 0 K (Hartree): -425.400426
Internal energy at 298.15 K (Hartree): -425.389537
Enthalpy at 298.15 K (Hartree): -425.388593
Free energy at 298.15 K (Hartree): -425.437986
Heat capacity at 298.15 K (cal/mol K): 38.504
Atomization energy at 0 K (kcal/mol): -2095.9064153781
Atomization energy at 298.15 K (kcal/mol): -2109.5145755521
Atomization enthalpy at 298.15 K (kcal/mol): -2122.55546759
Atomization free energy at 298.15 K (kcal/mol): -1943.2228080251