Molecule SMILES: COCC1OCC1C=O
Rotational constants A, B, C (GHz): 2.54697, 1.08825, 0.82432
Dipole moment mu (Debye): 2.1611
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1414.2426
Zero-point vibrational energy (Hartree): 0.156496
Internal energy at 0 K (Hartree): -460.129399
Internal energy at 298.15 K (Hartree): -460.119594
Enthalpy at 298.15 K (Hartree): -460.11865
Free energy at 298.15 K (Hartree): -460.165863
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1789.8439207001
Atomization energy at 298.15 K (kcal/mol): -1800.5774621451
Atomization enthalpy at 298.15 K (kcal/mol): -1811.2463701631
Atomization free energy at 298.15 K (kcal/mol): -1662.958463355