Molecule SMILES: OC1COC2CCC1O2
Rotational constants A, B, C (GHz): 2.6789, 1.76723, 1.52418
Dipole moment mu (Debye): 2.5625
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 948.1185
Zero-point vibrational energy (Hartree): 0.162746
Internal energy at 0 K (Hartree): -460.178389
Internal energy at 298.15 K (Hartree): -460.171288
Enthalpy at 298.15 K (Hartree): -460.170344
Free energy at 298.15 K (Hartree): -460.209564
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1820.5855866101
Atomization energy at 298.15 K (kcal/mol): -1833.015912391
Atomization enthalpy at 298.15 K (kcal/mol): -1843.684820409
Atomization free energy at 298.15 K (kcal/mol): -1690.381234164