Molecule SMILES: C1CC2CC3OC2C13
Rotational constants A, B, C (GHz): 3.79756, 2.39017, 2.16254
Dipole moment mu (Debye): 1.8094
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 727.1532
Zero-point vibrational energy (Hartree): 0.158267
Internal energy at 0 K (Hartree): -347.795144
Internal energy at 298.15 K (Hartree): -347.789599
Enthalpy at 298.15 K (Hartree): -347.788654
Free energy at 298.15 K (Hartree): -347.824413
Heat capacity at 298.15 K (cal/mol K): 24.013
Atomization energy at 0 K (kcal/mol): -1757.295656379
Atomization energy at 298.15 K (kcal/mol): -1769.8144609291
Atomization enthalpy at 298.15 K (kcal/mol): -1779.890372942
Atomization free energy at 298.15 K (kcal/mol): -1635.5344375281