Molecule SMILES: O=CC1OC2CCOC12
Rotational constants A, B, C (GHz): 2.70696, 1.6105, 1.42996
Dipole moment mu (Debye): 2.9732
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 971.8068
Zero-point vibrational energy (Hartree): 0.136273
Internal energy at 0 K (Hartree): -458.95345
Internal energy at 298.15 K (Hartree): -458.945865
Enthalpy at 298.15 K (Hartree): -458.944921
Free energy at 298.15 K (Hartree): -458.98596
Heat capacity at 298.15 K (cal/mol K): 28.222
Atomization energy at 0 K (kcal/mol): -1679.7769595731
Atomization energy at 298.15 K (kcal/mol): -1690.12646551
Atomization enthalpy at 298.15 K (kcal/mol): -1699.609381518
Atomization free energy at 298.15 K (kcal/mol): -1563.781293414