Molecule SMILES: OCC12C3CCC1OC23
Rotational constants A, B, C (GHz): 3.04325, 1.34849, 1.31123
Dipole moment mu (Debye): 1.6502
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1070.665
Zero-point vibrational energy (Hartree): 0.160691
Internal energy at 0 K (Hartree): -422.988794
Internal energy at 298.15 K (Hartree): -422.981057
Enthalpy at 298.15 K (Hartree): -422.980113
Free energy at 298.15 K (Hartree): -423.021118
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1838.2888705181
Atomization energy at 298.15 K (kcal/mol): -1850.3207280841
Atomization enthalpy at 298.15 K (kcal/mol): -1860.989636102
Atomization free energy at 298.15 K (kcal/mol): -1709.0615495851