Molecule SMILES: COC1C2CC(C)(O)C12
Rotational constants A, B, C (GHz): 2.8152, 1.37561, 1.14281
Dipole moment mu (Debye): 1.8605
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1170.6499
Zero-point vibrational energy (Hartree): 0.181426
Internal energy at 0 K (Hartree): -424.189342
Internal energy at 298.15 K (Hartree): -424.180245
Enthalpy at 298.15 K (Hartree): -424.179301
Free energy at 298.15 K (Hartree): -424.222692
Heat capacity at 298.15 K (cal/mol K): 35.368
Atomization energy at 0 K (kcal/mol): -1963.7919255361
Atomization energy at 298.15 K (kcal/mol): -1976.7474763501
Atomization enthalpy at 298.15 K (kcal/mol): -1988.602376378
Atomization free energy at 298.15 K (kcal/mol): -1821.837467065