Molecule SMILES: CC(O)C12CC1(C)CC2
Rotational constants A, B, C (GHz): 2.42875, 1.25155, 1.16634
Dipole moment mu (Debye): 1.1569
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1250.8917
Zero-point vibrational energy (Hartree): 0.204171
Internal energy at 0 K (Hartree): -388.272477
Internal energy at 298.15 K (Hartree): -388.262456
Enthalpy at 298.15 K (Hartree): -388.261512
Free energy at 298.15 K (Hartree): -388.307118
Heat capacity at 298.15 K (cal/mol K): 38.145
Atomization energy at 0 K (kcal/mol): -2152.2931191
Atomization energy at 298.15 K (kcal/mol): -2166.446584595
Atomization enthalpy at 298.15 K (kcal/mol): -2179.487476633
Atomization free energy at 298.15 K (kcal/mol): -1998.033836648