Molecule SMILES: CCC12OC1CC2C=O
Rotational constants A, B, C (GHz): 1.94822, 1.63435, 1.04588
Dipole moment mu (Debye): 3.1767
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1192.8794
Zero-point vibrational energy (Hartree): 0.157099
Internal energy at 0 K (Hartree): -423.003917
Internal energy at 298.15 K (Hartree): -422.994819
Enthalpy at 298.15 K (Hartree): -422.993874
Free energy at 298.15 K (Hartree): -423.038463
Heat capacity at 298.15 K (cal/mol K): 33.107
Atomization energy at 0 K (kcal/mol): -1847.7786891251
Atomization energy at 298.15 K (kcal/mol): -1858.956506942
Atomization enthalpy at 298.15 K (kcal/mol): -1869.624787451
Atomization free energy at 298.15 K (kcal/mol): -1719.94569319