Molecule SMILES: CC1=C(C(=O)COC1)C
Rotational constants A, B, C (GHz): 2.0674, 1.7835, 0.99596
Dipole moment mu (Debye): 3.5685
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1192.3304
Zero-point vibrational energy (Hartree): 0.158015
Internal energy at 0 K (Hartree): -423.062739
Internal energy at 298.15 K (Hartree): -423.053425
Enthalpy at 298.15 K (Hartree): -423.052481
Free energy at 298.15 K (Hartree): -423.097252
Heat capacity at 298.15 K (cal/mol K): 33.558
Atomization energy at 0 K (kcal/mol): -1884.6900235231
Atomization energy at 298.15 K (kcal/mol): -1895.7322993961
Atomization enthalpy at 298.15 K (kcal/mol): -1906.401207414
Atomization free energy at 298.15 K (kcal/mol): -1756.8363197911