Molecule SMILES: CC1OC1CC(=O)C=O
Rotational constants A, B, C (GHz): 3.09786, 0.89256, 0.74352
Dipole moment mu (Debye): 2.2877
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0998
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1500.796
Zero-point vibrational energy (Hartree): 0.131782
Internal energy at 0 K (Hartree): -458.960599
Internal energy at 298.15 K (Hartree): -458.950869
Enthalpy at 298.15 K (Hartree): -458.949925
Free energy at 298.15 K (Hartree): -458.997538
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1684.2630214141
Atomization energy at 298.15 K (kcal/mol): -1693.266520546
Atomization enthalpy at 298.15 K (kcal/mol): -1702.749436554
Atomization free energy at 298.15 K (kcal/mol): -1571.046592616