Molecule SMILES: CC1C(O)COCC1=O
Rotational constants A, B, C (GHz): 2.0938, 1.78696, 1.16975
Dipole moment mu (Debye): 2.7935
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1093.2765
Zero-point vibrational energy (Hartree): 0.159036
Internal energy at 0 K (Hartree): -460.183401
Internal energy at 298.15 K (Hartree): -460.174664
Enthalpy at 298.15 K (Hartree): -460.17372
Free energy at 298.15 K (Hartree): -460.216772
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1823.7306617181
Atomization energy at 298.15 K (kcal/mol): -1835.1343827751
Atomization enthalpy at 298.15 K (kcal/mol): -1845.8032907931
Atomization free energy at 298.15 K (kcal/mol): -1694.9043190361