Molecule SMILES: CC1C2C3CC2(O)C13O
Rotational constants A, B, C (GHz): 2.45852, 1.53505, 1.45867
Dipole moment mu (Debye): 1.756
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1036.7532
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -422.955608
Internal energy at 298.15 K (Hartree): -422.947065
Enthalpy at 298.15 K (Hartree): -422.946121
Free energy at 298.15 K (Hartree): -422.988001
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1817.4643568441
Atomization energy at 298.15 K (kcal/mol): -1828.9904421561
Atomization enthalpy at 298.15 K (kcal/mol): -1839.659350174
Atomization free energy at 298.15 K (kcal/mol): -1688.2803340321