Molecule SMILES: CCOCCC1(CC1)O
Rotational constants A, B, C (GHz): 4.66443, 0.59678, 0.57678
Dipole moment mu (Debye): 1.6595
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 2035.4894
Zero-point vibrational energy (Hartree): 0.20244
Internal energy at 0 K (Hartree): -425.403219
Internal energy at 298.15 K (Hartree): -425.392119
Enthalpy at 298.15 K (Hartree): -425.391174
Free energy at 298.15 K (Hartree): -425.440596
Heat capacity at 298.15 K (cal/mol K): 39.366
Atomization energy at 0 K (kcal/mol): -2097.659048015
Atomization energy at 298.15 K (kcal/mol): -2111.13480379
Atomization enthalpy at 298.15 K (kcal/mol): -2124.175068319
Atomization free energy at 298.15 K (kcal/mol): -1944.8606065151