Molecule SMILES: CC1(C)C2C3CC2C13O
Rotational constants A, B, C (GHz): 2.58721, 1.56688, 1.45
Dipole moment mu (Debye): 1.3546
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1053.8405
Zero-point vibrational energy (Hartree): 0.181122
Internal energy at 0 K (Hartree): -387.023377
Internal energy at 298.15 K (Hartree): -387.014672
Enthalpy at 298.15 K (Hartree): -387.013728
Free energy at 298.15 K (Hartree): -387.055778
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -1996.323247114
Atomization energy at 298.15 K (kcal/mol): -2009.5254089651
Atomization enthalpy at 298.15 K (kcal/mol): -2021.380308993
Atomization free energy at 298.15 K (kcal/mol): -1854.029306274