Molecule SMILES: COC(=O)C(C)C=O
Rotational constants A, B, C (GHz): 3.57792, 1.22742, 1.11729
Dipole moment mu (Debye): 2.663
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1117.9027
Zero-point vibrational energy (Hartree): 0.127361
Internal energy at 0 K (Hartree): -420.919612
Internal energy at 298.15 K (Hartree): -420.910237
Enthalpy at 298.15 K (Hartree): -420.909293
Free energy at 298.15 K (Hartree): -420.955234
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1562.391360979
Atomization energy at 298.15 K (kcal/mol): -1570.728445553
Atomization enthalpy at 298.15 K (kcal/mol): -1579.618993065
Atomization free energy at 298.15 K (kcal/mol): -1457.475621233