Molecule SMILES: OCC1C2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.43542, 1.43177, 1.19875
Dipole moment mu (Debye): 4.111
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1086.7741
Zero-point vibrational energy (Hartree): 0.135069
Internal energy at 0 K (Hartree): -458.937093
Internal energy at 298.15 K (Hartree): -458.928562
Enthalpy at 298.15 K (Hartree): -458.927618
Free energy at 298.15 K (Hartree): -458.970397
Heat capacity at 298.15 K (cal/mol K): 31.93
Atomization energy at 0 K (kcal/mol): -1669.5127948601
Atomization energy at 298.15 K (kcal/mol): -1679.2686772831
Atomization enthalpy at 298.15 K (kcal/mol): -1688.751593291
Atomization free energy at 298.15 K (kcal/mol): -1554.015370847