Molecule SMILES: CC1C2C3(C)CC2(O)C13
Rotational constants A, B, C (GHz): 2.30919, 1.75773, 1.15996
Dipole moment mu (Debye): 1.3507
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1129.1596
Zero-point vibrational energy (Hartree): 0.181145
Internal energy at 0 K (Hartree): -387.025481
Internal energy at 298.15 K (Hartree): -387.016627
Enthalpy at 298.15 K (Hartree): -387.015683
Free energy at 298.15 K (Hartree): -387.058185
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1997.6435260501
Atomization energy at 298.15 K (kcal/mol): -2010.7521890601
Atomization enthalpy at 298.15 K (kcal/mol): -2022.607089088
Atomization free energy at 298.15 K (kcal/mol): -1855.5397204371