Molecule SMILES: CC1C2CC3(COC13)O2
Rotational constants A, B, C (GHz): 2.7716, 1.7706, 1.3625
Dipole moment mu (Debye): 2.5441
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 998.1717
Zero-point vibrational energy (Hartree): 0.160172
Internal energy at 0 K (Hartree): -422.953116
Internal energy at 298.15 K (Hartree): -422.945863
Enthalpy at 298.15 K (Hartree): -422.944919
Free energy at 298.15 K (Hartree): -422.98441
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1815.9006044161
Atomization energy at 298.15 K (kcal/mol): -1828.2361763381
Atomization enthalpy at 298.15 K (kcal/mol): -1838.9050843561
Atomization free energy at 298.15 K (kcal/mol): -1686.0269492131