Molecule SMILES: CC1OC1(C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.84474, 1.19335, 1.02614
Dipole moment mu (Debye): 2.0441
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1215.9006
Zero-point vibrational energy (Hartree): 0.131154
Internal energy at 0 K (Hartree): -458.96065
Internal energy at 298.15 K (Hartree): -458.950668
Enthalpy at 298.15 K (Hartree): -458.949724
Free energy at 298.15 K (Hartree): -458.996259
Heat capacity at 298.15 K (cal/mol K): 34.353
Atomization energy at 0 K (kcal/mol): -1684.2950243731
Atomization energy at 298.15 K (kcal/mol): -1693.1403912371
Atomization enthalpy at 298.15 K (kcal/mol): -1702.6233072451
Atomization free energy at 298.15 K (kcal/mol): -1570.2440086051