Molecule SMILES: CC1C2C3OC2C13
Rotational constants A, B, C (GHz): 7.26862, 2.26827, 2.21754
Dipole moment mu (Debye): 2.0114
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 645.2081
Zero-point vibrational energy (Hartree): 0.125192
Internal energy at 0 K (Hartree): -308.420805
Internal energy at 298.15 K (Hartree): -308.415132
Enthalpy at 298.15 K (Hartree): -308.414188
Free energy at 298.15 K (Hartree): -308.449929
Heat capacity at 298.15 K (cal/mol K): 22.499
Atomization energy at 0 K (kcal/mol): -1426.58523569
Atomization energy at 298.15 K (kcal/mol): -1436.3574333471
Atomization enthalpy at 298.15 K (kcal/mol): -1444.655612363
Atomization free energy at 298.15 K (kcal/mol): -1327.231108211