Molecule SMILES: CC12CC3COC(C1)C23
Rotational constants A, B, C (GHz): 3.18264, 1.64126, 1.33922
Dipole moment mu (Debye): 1.6202
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1029.177
Zero-point vibrational energy (Hartree): 0.184434
Internal energy at 0 K (Hartree): -387.078918
Internal energy at 298.15 K (Hartree): -387.071368
Enthalpy at 298.15 K (Hartree): -387.070424
Free energy at 298.15 K (Hartree): -387.11062
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -2031.175724483
Atomization energy at 298.15 K (kcal/mol): -2045.1026592291
Atomization enthalpy at 298.15 K (kcal/mol): -2056.957559257
Atomization free energy at 298.15 K (kcal/mol): -1888.443154852