Molecule SMILES: CC1C(CO)OCC1=O
Rotational constants A, B, C (GHz): 2.51069, 1.32654, 1.02105
Dipole moment mu (Debye): 1.1617
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1200.2207
Zero-point vibrational energy (Hartree): 0.158492
Internal energy at 0 K (Hartree): -460.181504
Internal energy at 298.15 K (Hartree): -460.172476
Enthalpy at 298.15 K (Hartree): -460.171532
Free energy at 298.15 K (Hartree): -460.215479
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1822.5402771451
Atomization energy at 298.15 K (kcal/mol): -1833.7613930831
Atomization enthalpy at 298.15 K (kcal/mol): -1844.4303011011
Atomization free energy at 298.15 K (kcal/mol): -1694.0929498991