Molecule SMILES: CC1C2CC(O)C12O
Rotational constants A, B, C (GHz): 2.24788, 2.20382, 1.79062
Dipole moment mu (Debye): 0.9407
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 876.1395
Zero-point vibrational energy (Hartree): 0.15263
Internal energy at 0 K (Hartree): -384.904165
Internal energy at 298.15 K (Hartree): -384.895846
Enthalpy at 298.15 K (Hartree): -384.894902
Free energy at 298.15 K (Hartree): -384.936194
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1689.031462305
Atomization energy at 298.15 K (kcal/mol): -1699.8089293801
Atomization enthalpy at 298.15 K (kcal/mol): -1709.885468902
Atomization free energy at 298.15 K (kcal/mol): -1568.7461446221