Molecule SMILES: CC1CC2(O)C3OC2C13
Rotational constants A, B, C (GHz): 3.01902, 1.58522, 1.25294
Dipole moment mu (Debye): 1.6977
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1041.2882
Zero-point vibrational energy (Hartree): 0.159799
Internal energy at 0 K (Hartree): -422.974178
Internal energy at 298.15 K (Hartree): -422.96669
Enthalpy at 298.15 K (Hartree): -422.965746
Free energy at 298.15 K (Hartree): -423.005749
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1829.1171989741
Atomization energy at 298.15 K (kcal/mol): -1841.3053062811
Atomization enthalpy at 298.15 K (kcal/mol): -1851.9742142991
Atomization free energy at 298.15 K (kcal/mol): -1699.417363764