Molecule SMILES: OC1COCC11CO1
Rotational constants A, B, C (GHz): 2.89942, 2.24941, 1.45867
Dipole moment mu (Debye): 1.8317
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 854.617
Zero-point vibrational energy (Hartree): 0.130328
Internal energy at 0 K (Hartree): -420.844507
Internal energy at 298.15 K (Hartree): -420.837096
Enthalpy at 298.15 K (Hartree): -420.836152
Free energy at 298.15 K (Hartree): -420.876477
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1515.2622975341
Atomization energy at 298.15 K (kcal/mol): -1524.831809784
Atomization enthalpy at 298.15 K (kcal/mol): -1533.7223572961
Atomization free energy at 298.15 K (kcal/mol): -1408.0548949201