Molecule SMILES: CC1C(C)C11CC2OC12
Rotational constants A, B, C (GHz): 2.85449, 1.26762, 1.12024
Dipole moment mu (Debye): 1.9139
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1203.0518
Zero-point vibrational energy (Hartree): 0.181181
Internal energy at 0 K (Hartree): -387.038373
Internal energy at 298.15 K (Hartree): -387.029374
Enthalpy at 298.15 K (Hartree): -387.02843
Free energy at 298.15 K (Hartree): -387.071807
Heat capacity at 298.15 K (cal/mol K): 34.442
Atomization energy at 0 K (kcal/mol): -2005.733372078
Atomization energy at 298.15 K (kcal/mol): -2018.7510462831
Atomization enthalpy at 298.15 K (kcal/mol): -2030.605946311
Atomization free energy at 298.15 K (kcal/mol): -1864.0876480351