Molecule SMILES: O=C1OCC1C1COC1
Rotational constants A, B, C (GHz): 3.48379, 1.10391, 0.88754
Dipole moment mu (Debye): 3.4075
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1258.6045
Zero-point vibrational energy (Hartree): 0.136436
Internal energy at 0 K (Hartree): -458.958149
Internal energy at 298.15 K (Hartree): -458.950008
Enthalpy at 298.15 K (Hartree): -458.949063
Free energy at 298.15 K (Hartree): -458.992567
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1682.7256243641
Atomization energy at 298.15 K (kcal/mol): -1692.7262352971
Atomization enthalpy at 298.15 K (kcal/mol): -1702.208523796
Atomization free energy at 298.15 K (kcal/mol): -1567.9272453771