Molecule SMILES: CC1OC(C)(C=O)C=C1
Rotational constants A, B, C (GHz): 2.95028, 1.19331, 1.11943
Dipole moment mu (Debye): 3.0239
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1197.9259
Zero-point vibrational energy (Hartree): 0.156393
Internal energy at 0 K (Hartree): -423.048983
Internal energy at 298.15 K (Hartree): -423.039656
Enthalpy at 298.15 K (Hartree): -423.038712
Free energy at 298.15 K (Hartree): -423.083318
Heat capacity at 298.15 K (cal/mol K): 34.288
Atomization energy at 0 K (kcal/mol): -1876.0580097191
Atomization energy at 298.15 K (kcal/mol): -1887.0921279751
Atomization enthalpy at 298.15 K (kcal/mol): -1897.761035993
Atomization free energy at 298.15 K (kcal/mol): -1748.0926093851