Molecule SMILES: CC(C=O)C1OC1C
Rotational constants A, B, C (GHz): 2.85279, 1.48839, 1.11394
Dipole moment mu (Debye): 1.2857
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1100.0618
Zero-point vibrational energy (Hartree): 0.150585
Internal energy at 0 K (Hartree): -384.933444
Internal energy at 298.15 K (Hartree): -384.924221
Enthalpy at 298.15 K (Hartree): -384.923276
Free energy at 298.15 K (Hartree): -384.968389
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1707.4042983161
Atomization energy at 298.15 K (kcal/mol): -1717.614497255
Atomization enthalpy at 298.15 K (kcal/mol): -1727.690409268
Atomization free energy at 298.15 K (kcal/mol): -1588.948796877