Molecule SMILES: OCC1CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.05667, 1.22471, 0.95579
Dipole moment mu (Debye): 3.6079
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1198.6642
Zero-point vibrational energy (Hartree): 0.135523
Internal energy at 0 K (Hartree): -458.962088
Internal energy at 298.15 K (Hartree): -458.953864
Enthalpy at 298.15 K (Hartree): -458.95292
Free energy at 298.15 K (Hartree): -458.995321
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1685.1973823151
Atomization energy at 298.15 K (kcal/mol): -1695.1459100011
Atomization enthalpy at 298.15 K (kcal/mol): -1704.6288260091
Atomization free energy at 298.15 K (kcal/mol): -1569.6554051631