Molecule SMILES: CCCC1COCOC1
Rotational constants A, B, C (GHz): 4.08494, 0.7862, 0.69364
Dipole moment mu (Debye): 1.9475
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1687.8997
Zero-point vibrational energy (Hartree): 0.207042
Internal energy at 0 K (Hartree): -425.435329
Internal energy at 298.15 K (Hartree): -425.425972
Enthalpy at 298.15 K (Hartree): -425.425028
Free energy at 298.15 K (Hartree): -425.470011
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -2117.8083620051
Atomization energy at 298.15 K (kcal/mol): -2132.3778659671
Atomization enthalpy at 298.15 K (kcal/mol): -2145.418758005
Atomization free energy at 298.15 K (kcal/mol): -1963.3187837501