Molecule SMILES: CC1OC2C(O)CC=C12
Rotational constants A, B, C (GHz): 2.78716, 1.47452, 1.29007
Dipole moment mu (Debye): 2.3964
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1073.6606
Zero-point vibrational energy (Hartree): 0.158863
Internal energy at 0 K (Hartree): -422.989077
Internal energy at 298.15 K (Hartree): -422.980719
Enthalpy at 298.15 K (Hartree): -422.979775
Free energy at 298.15 K (Hartree): -423.02186
Heat capacity at 298.15 K (cal/mol K): 32.193
Atomization energy at 0 K (kcal/mol): -1838.4664555651
Atomization energy at 298.15 K (kcal/mol): -1850.108630042
Atomization enthalpy at 298.15 K (kcal/mol): -1860.77753806
Atomization free energy at 298.15 K (kcal/mol): -1709.527161263