Molecule SMILES: CC1C2C3OC3(C)C12C
Rotational constants A, B, C (GHz): 2.096, 1.6457, 1.46426
Dipole moment mu (Debye): 1.9603
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1083.3893
Zero-point vibrational energy (Hartree): 0.180614
Internal energy at 0 K (Hartree): -387.049166
Internal energy at 298.15 K (Hartree): -387.039974
Enthalpy at 298.15 K (Hartree): -387.03903
Free energy at 298.15 K (Hartree): -387.082291
Heat capacity at 298.15 K (cal/mol K): 35.444
Atomization energy at 0 K (kcal/mol): -2012.5060767151
Atomization energy at 298.15 K (kcal/mol): -2025.402641683
Atomization enthalpy at 298.15 K (kcal/mol): -2037.257541711
Atomization free energy at 298.15 K (kcal/mol): -1870.666452391