Molecule SMILES: OCC1C(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.63238, 1.0953, 0.81612
Dipole moment mu (Debye): 1.6534
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1345.1553
Zero-point vibrational energy (Hartree): 0.133575
Internal energy at 0 K (Hartree): -458.972526
Internal energy at 298.15 K (Hartree): -458.963476
Enthalpy at 298.15 K (Hartree): -458.962531
Free energy at 298.15 K (Hartree): -459.007219
Heat capacity at 298.15 K (cal/mol K): 32.205
Atomization energy at 0 K (kcal/mol): -1691.7473212571
Atomization energy at 298.15 K (kcal/mol): -1701.177526509
Atomization enthalpy at 298.15 K (kcal/mol): -1710.659815008
Atomization free energy at 298.15 K (kcal/mol): -1577.121507245