Molecule SMILES: CC1(C)OC2C(C=O)C12
Rotational constants A, B, C (GHz): 3.29409, 1.19216, 1.04153
Dipole moment mu (Debye): 3.5647
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1201.2628
Zero-point vibrational energy (Hartree): 0.156682
Internal energy at 0 K (Hartree): -422.998388
Internal energy at 298.15 K (Hartree): -422.989473
Enthalpy at 298.15 K (Hartree): -422.988529
Free energy at 298.15 K (Hartree): -423.031839
Heat capacity at 298.15 K (cal/mol K): 33.736
Atomization energy at 0 K (kcal/mol): -1844.309191864
Atomization energy at 298.15 K (kcal/mol): -1855.601843828
Atomization enthalpy at 298.15 K (kcal/mol): -1866.270751846
Atomization free energy at 298.15 K (kcal/mol): -1715.789073574