Molecule SMILES: CCOCC1CC1CC
Rotational constants A, B, C (GHz): 4.62885, 0.57476, 0.54776
Dipole moment mu (Debye): 0.9199
Isotropic polarizability alpha (Bohr^3): 91.79
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 2172.3832
Zero-point vibrational energy (Hartree): 0.227071
Internal energy at 0 K (Hartree): -389.477721
Internal energy at 298.15 K (Hartree): -389.466549
Enthalpy at 298.15 K (Hartree): -389.465604
Free energy at 298.15 K (Hartree): -389.515285
Heat capacity at 298.15 K (cal/mol K): 39.761
Atomization energy at 0 K (kcal/mol): -2280.742956382
Atomization energy at 298.15 K (kcal/mol): -2295.951264506
Atomization enthalpy at 298.15 K (kcal/mol): -2310.177521045
Atomization free energy at 298.15 K (kcal/mol): -2114.946920965