Molecule SMILES: CCCC1C2OC1C2O
Rotational constants A, B, C (GHz): 3.75852, 0.84304, 0.77326
Dipole moment mu (Debye): 1.7536
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1562.3222
Zero-point vibrational energy (Hartree): 0.18125
Internal energy at 0 K (Hartree): -424.155342
Internal energy at 298.15 K (Hartree): -424.146111
Enthalpy at 298.15 K (Hartree): -424.145166
Free energy at 298.15 K (Hartree): -424.189759
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -1942.4566195361
Atomization energy at 298.15 K (kcal/mol): -1955.3280841441
Atomization enthalpy at 298.15 K (kcal/mol): -1967.1823566631
Atomization free energy at 298.15 K (kcal/mol): -1801.171713168