Molecule SMILES: CC1C2CC3C(O)C2C13
Rotational constants A, B, C (GHz): 3.72488, 1.30095, 1.23402
Dipole moment mu (Debye): 1.735
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1108.0283
Zero-point vibrational energy (Hartree): 0.184646
Internal energy at 0 K (Hartree): -387.054494
Internal energy at 298.15 K (Hartree): -387.046805
Enthalpy at 298.15 K (Hartree): -387.04586
Free energy at 298.15 K (Hartree): -387.086166
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -2015.849444667
Atomization energy at 298.15 K (kcal/mol): -2029.6891556621
Atomization enthalpy at 298.15 K (kcal/mol): -2041.543428181
Atomization free energy at 298.15 K (kcal/mol): -1873.0980497661