Molecule SMILES: OC12CC(C1)C21CO1
Rotational constants A, B, C (GHz): 3.19756, 2.16937, 1.81958
Dipole moment mu (Debye): 2.5289
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 791.2488
Zero-point vibrational energy (Hartree): 0.130116
Internal energy at 0 K (Hartree): -383.660298
Internal energy at 298.15 K (Hartree): -383.653431
Enthalpy at 298.15 K (Hartree): -383.652487
Free energy at 298.15 K (Hartree): -383.690914
Heat capacity at 298.15 K (cal/mol K): 27.231
Atomization energy at 0 K (kcal/mol): -1536.3453449161
Atomization energy at 298.15 K (kcal/mol): -1546.2568495711
Atomization enthalpy at 298.15 K (kcal/mol): -1555.147397083
Atomization free energy at 298.15 K (kcal/mol): -1428.5443187881