Molecule SMILES: COCC1(OC1C)C=O
Rotational constants A, B, C (GHz): 2.09396, 1.23596, 0.91065
Dipole moment mu (Debye): 3.0281
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1358.446
Zero-point vibrational energy (Hartree): 0.155068
Internal energy at 0 K (Hartree): -460.138945
Internal energy at 298.15 K (Hartree): -460.128707
Enthalpy at 298.15 K (Hartree): -460.127763
Free energy at 298.15 K (Hartree): -460.174805
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -1795.8341216141
Atomization energy at 298.15 K (kcal/mol): -1806.295951662
Atomization enthalpy at 298.15 K (kcal/mol): -1816.96485968
Atomization free energy at 298.15 K (kcal/mol): -1668.569648833