Molecule SMILES: CC12CC1(C)C1(C)OC21
Rotational constants A, B, C (GHz): 2.43632, 1.61074, 1.33467
Dipole moment mu (Debye): 1.7529
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1096.9269
Zero-point vibrational energy (Hartree): 0.180208
Internal energy at 0 K (Hartree): -387.054553
Internal energy at 298.15 K (Hartree): -387.045254
Enthalpy at 298.15 K (Hartree): -387.04431
Free energy at 298.15 K (Hartree): -387.087732
Heat capacity at 298.15 K (cal/mol K): 35.847
Atomization energy at 0 K (kcal/mol): -2015.8864676981
Atomization energy at 298.15 K (kcal/mol): -2028.7158892031
Atomization enthalpy at 298.15 K (kcal/mol): -2040.570789231
Atomization free energy at 298.15 K (kcal/mol): -1874.0807288601