Molecule SMILES: OCC1(OCC1=O)C=O
Rotational constants A, B, C (GHz): 2.3807, 1.34283, 1.22214
Dipole moment mu (Debye): 2.2943
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1080.6496
Zero-point vibrational energy (Hartree): 0.109131
Internal energy at 0 K (Hartree): -494.887499
Internal energy at 298.15 K (Hartree): -494.87861
Enthalpy at 298.15 K (Hartree): -494.877666
Free energy at 298.15 K (Hartree): -494.921722
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1502.0588806651
Atomization energy at 298.15 K (kcal/mol): -1509.812381869
Atomization enthalpy at 298.15 K (kcal/mol): -1518.109305867
Atomization free energy at 298.15 K (kcal/mol): -1400.253075523