Molecule SMILES: OC12CC3C1C1(CC1)C23
Rotational constants A, B, C (GHz): 3.27141, 1.53489, 1.22592
Dipole moment mu (Debye): 1.3485
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1055.4919
Zero-point vibrational energy (Hartree): 0.15904
Internal energy at 0 K (Hartree): -385.793686
Internal energy at 298.15 K (Hartree): -385.786152
Enthalpy at 298.15 K (Hartree): -385.785207
Free energy at 298.15 K (Hartree): -385.825228
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -1852.532697309
Atomization energy at 298.15 K (kcal/mol): -1864.692566711
Atomization enthalpy at 298.15 K (kcal/mol): -1875.36084722
Atomization free energy at 298.15 K (kcal/mol): -1723.07068801