Molecule SMILES: CC(C)(O)C1C2CC1O2
Rotational constants A, B, C (GHz): 2.99746, 1.18977, 1.17528
Dipole moment mu (Debye): 3.0405
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1191.1513
Zero-point vibrational energy (Hartree): 0.180243
Internal energy at 0 K (Hartree): -424.151909
Internal energy at 298.15 K (Hartree): -424.142687
Enthalpy at 298.15 K (Hartree): -424.141743
Free energy at 298.15 K (Hartree): -424.186624
Heat capacity at 298.15 K (cal/mol K): 35.712
Atomization energy at 0 K (kcal/mol): -1940.3023811391
Atomization energy at 298.15 K (kcal/mol): -1953.1794933281
Atomization enthalpy at 298.15 K (kcal/mol): -1965.034393356
Atomization free energy at 298.15 K (kcal/mol): -1799.204472453