Molecule SMILES: C1OC2COCOC12
Rotational constants A, B, C (GHz): 3.60306, 2.26903, 1.65567
Dipole moment mu (Debye): 2.3391
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 786.8122
Zero-point vibrational energy (Hartree): 0.132622
Internal energy at 0 K (Hartree): -420.847525
Internal energy at 298.15 K (Hartree): -420.841139
Enthalpy at 298.15 K (Hartree): -420.840194
Free energy at 298.15 K (Hartree): -420.878243
Heat capacity at 298.15 K (cal/mol K): 24.315
Atomization energy at 0 K (kcal/mol): -1517.1561196961
Atomization energy at 298.15 K (kcal/mol): -1527.3688286711
Atomization enthalpy at 298.15 K (kcal/mol): -1536.258748674
Atomization free energy at 298.15 K (kcal/mol): -1409.1630758141