Molecule SMILES: CC12CC1C1(C)OC1C2
Rotational constants A, B, C (GHz): 3.03305, 1.40068, 1.26593
Dipole moment mu (Debye): 1.8438
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1119.4775
Zero-point vibrational energy (Hartree): 0.182325
Internal energy at 0 K (Hartree): -387.084566
Internal energy at 298.15 K (Hartree): -387.076191
Enthalpy at 298.15 K (Hartree): -387.075247
Free energy at 298.15 K (Hartree): -387.116773
Heat capacity at 298.15 K (cal/mol K): 33.784
Atomization energy at 0 K (kcal/mol): -2034.7198953151
Atomization energy at 298.15 K (kcal/mol): -2048.1291351361
Atomization enthalpy at 298.15 K (kcal/mol): -2059.984035164
Atomization free energy at 298.15 K (kcal/mol): -1892.3042177291