Molecule SMILES: CC1COC2CC3C2C13
Rotational constants A, B, C (GHz): 2.59803, 1.76072, 1.3754
Dipole moment mu (Debye): 1.338
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1030.5554
Zero-point vibrational energy (Hartree): 0.185464
Internal energy at 0 K (Hartree): -387.066277
Internal energy at 298.15 K (Hartree): -387.058825
Enthalpy at 298.15 K (Hartree): -387.057881
Free energy at 298.15 K (Hartree): -387.097854
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -2023.2433832141
Atomization energy at 298.15 K (kcal/mol): -2037.231813842
Atomization enthalpy at 298.15 K (kcal/mol): -2049.08671387
Atomization free energy at 298.15 K (kcal/mol): -1880.432374958