Molecule SMILES: CC1(C)OC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.66042, 1.14577, 0.96393
Dipole moment mu (Debye): 2.0438
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.1038
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1269.061
Zero-point vibrational energy (Hartree): 0.131462
Internal energy at 0 K (Hartree): -458.966042
Internal energy at 298.15 K (Hartree): -458.956398
Enthalpy at 298.15 K (Hartree): -458.955453
Free energy at 298.15 K (Hartree): -459.001
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1687.6785529011
Atomization energy at 298.15 K (kcal/mol): -1696.736017807
Atomization enthalpy at 298.15 K (kcal/mol): -1706.218306306
Atomization free energy at 298.15 K (kcal/mol): -1573.2190287741