Molecule SMILES: OC1C2COC(C2)C1=O
Rotational constants A, B, C (GHz): 2.42983, 1.89916, 1.5173
Dipole moment mu (Debye): 2.9255
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 923.7358
Zero-point vibrational energy (Hartree): 0.137762
Internal energy at 0 K (Hartree): -458.979056
Internal energy at 298.15 K (Hartree): -458.971857
Enthalpy at 298.15 K (Hartree): -458.970913
Free energy at 298.15 K (Hartree): -459.010543
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1695.8449550271
Atomization energy at 298.15 K (kcal/mol): -1706.436679438
Atomization enthalpy at 298.15 K (kcal/mol): -1715.919595446
Atomization free energy at 298.15 K (kcal/mol): -1579.207347161