Molecule SMILES: COCCC1OC2CC12
Rotational constants A, B, C (GHz): 5.18861, 0.69698, 0.67618
Dipole moment mu (Debye): 1.1533
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1735.0244
Zero-point vibrational energy (Hartree): 0.18136
Internal energy at 0 K (Hartree): -424.16756
Internal energy at 298.15 K (Hartree): -424.15825
Enthalpy at 298.15 K (Hartree): -424.157306
Free energy at 298.15 K (Hartree): -424.202641
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1950.123524498
Atomization energy at 298.15 K (kcal/mol): -1962.945415895
Atomization enthalpy at 298.15 K (kcal/mol): -1974.800315923
Atomization free energy at 298.15 K (kcal/mol): -1809.255284106