Molecule SMILES: CC1(C)OC(C=O)C=C1
Rotational constants A, B, C (GHz): 3.50781, 1.05825, 1.00576
Dipole moment mu (Debye): 3.2247
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1265.462
Zero-point vibrational energy (Hartree): 0.156151
Internal energy at 0 K (Hartree): -423.047417
Internal energy at 298.15 K (Hartree): -423.038084
Enthalpy at 298.15 K (Hartree): -423.03714
Free energy at 298.15 K (Hartree): -423.081887
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1875.0753306251
Atomization energy at 298.15 K (kcal/mol): -1886.1056838271
Atomization enthalpy at 298.15 K (kcal/mol): -1896.774591845
Atomization free energy at 298.15 K (kcal/mol): -1747.194644006