Molecule SMILES: OCC1CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.80437, 1.44314, 1.15047
Dipole moment mu (Debye): 3.9246
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1076.0337
Zero-point vibrational energy (Hartree): 0.136308
Internal energy at 0 K (Hartree): -458.964226
Internal energy at 298.15 K (Hartree): -458.956287
Enthalpy at 298.15 K (Hartree): -458.955343
Free energy at 298.15 K (Hartree): -458.997093
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1686.5389965571
Atomization energy at 298.15 K (kcal/mol): -1696.666364308
Atomization enthalpy at 298.15 K (kcal/mol): -1706.1492803161
Atomization free energy at 298.15 K (kcal/mol): -1570.767351111