Molecule SMILES: CC1C2C3COC2C13C
Rotational constants A, B, C (GHz): 2.8453, 1.56193, 1.33489
Dipole moment mu (Debye): 1.599
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1067.2461
Zero-point vibrational energy (Hartree): 0.183168
Internal energy at 0 K (Hartree): -387.057278
Internal energy at 298.15 K (Hartree): -387.049161
Enthalpy at 298.15 K (Hartree): -387.048216
Free energy at 298.15 K (Hartree): -387.089395
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -2017.596429723
Atomization energy at 298.15 K (kcal/mol): -2031.1675668661
Atomization enthalpy at 298.15 K (kcal/mol): -2043.021839385
Atomization free energy at 298.15 K (kcal/mol): -1875.1242763271