Molecule SMILES: COCCC1(CC1)OC
Rotational constants A, B, C (GHz): 2.79722, 0.83647, 0.72442
Dipole moment mu (Debye): 0.2833
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1679.8595
Zero-point vibrational energy (Hartree): 0.202958
Internal energy at 0 K (Hartree): -425.389844
Internal energy at 298.15 K (Hartree): -425.37903
Enthalpy at 298.15 K (Hartree): -425.378086
Free energy at 298.15 K (Hartree): -425.426524
Heat capacity at 298.15 K (cal/mol K): 38.477
Atomization energy at 0 K (kcal/mol): -2089.2661151401
Atomization energy at 298.15 K (kcal/mol): -2102.921338489
Atomization enthalpy at 298.15 K (kcal/mol): -2115.962230527
Atomization free energy at 298.15 K (kcal/mol): -1936.0302998671