Molecule SMILES: CCC1CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.39768, 1.0913, 1.01252
Dipole moment mu (Debye): 2.1847
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1253.9712
Zero-point vibrational energy (Hartree): 0.183845
Internal energy at 0 K (Hartree): -387.038009
Internal energy at 298.15 K (Hartree): -387.030229
Enthalpy at 298.15 K (Hartree): -387.029284
Free energy at 298.15 K (Hartree): -387.070368
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -2005.5049588021
Atomization energy at 298.15 K (kcal/mol): -2019.2875664781
Atomization enthalpy at 298.15 K (kcal/mol): -2031.141838997
Atomization free energy at 298.15 K (kcal/mol): -1863.184662584