Molecule SMILES: CC1C2OC(C1C)C2=O
Rotational constants A, B, C (GHz): 2.79492, 1.46051, 1.23134
Dipole moment mu (Debye): 2.7168
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1087.1776
Zero-point vibrational energy (Hartree): 0.159077
Internal energy at 0 K (Hartree): -423.020094
Internal energy at 298.15 K (Hartree): -423.011838
Enthalpy at 298.15 K (Hartree): -423.010894
Free energy at 298.15 K (Hartree): -423.052698
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1857.929902218
Atomization energy at 298.15 K (kcal/mol): -1869.636082613
Atomization enthalpy at 298.15 K (kcal/mol): -1880.304990631
Atomization free energy at 298.15 K (kcal/mol): -1728.8782838051