Molecule SMILES: CC1C(=O)COC1(C)C
Rotational constants A, B, C (GHz): 2.29493, 1.54275, 1.18057
Dipole moment mu (Debye): 2.0447
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1147.3283
Zero-point vibrational energy (Hartree): 0.180144
Internal energy at 0 K (Hartree): -424.265159
Internal energy at 298.15 K (Hartree): -424.255545
Enthalpy at 298.15 K (Hartree): -424.2546
Free energy at 298.15 K (Hartree): -424.299041
Heat capacity at 298.15 K (cal/mol K): 36.474
Atomization energy at 0 K (kcal/mol): -2011.367775389
Atomization energy at 298.15 K (kcal/mol): -2023.99890405
Atomization enthalpy at 298.15 K (kcal/mol): -2035.853176569
Atomization free energy at 298.15 K (kcal/mol): -1869.747151706