Molecule SMILES: CCCC1(COC)CO1
Rotational constants A, B, C (GHz): 1.79708, 1.10975, 0.7682
Dipole moment mu (Debye): 1.4641
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1603.6321
Zero-point vibrational energy (Hartree): 0.202972
Internal energy at 0 K (Hartree): -425.399854
Internal energy at 298.15 K (Hartree): -425.388939
Enthalpy at 298.15 K (Hartree): -425.387995
Free energy at 298.15 K (Hartree): -425.437501
Heat capacity at 298.15 K (cal/mol K): 38.341
Atomization energy at 0 K (kcal/mol): -2095.5474802301
Atomization energy at 298.15 K (kcal/mol): -2109.1393251701
Atomization enthalpy at 298.15 K (kcal/mol): -2122.180217208
Atomization free energy at 298.15 K (kcal/mol): -1942.9184661601