Molecule SMILES: CC1CC2C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.37951, 1.99157, 1.42878
Dipole moment mu (Debye): 1.5815
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1009.0204
Zero-point vibrational energy (Hartree): 0.183136
Internal energy at 0 K (Hartree): -387.072279
Internal energy at 298.15 K (Hartree): -387.064294
Enthalpy at 298.15 K (Hartree): -387.063349
Free energy at 298.15 K (Hartree): -387.104111
Heat capacity at 298.15 K (cal/mol K): 32.673
Atomization energy at 0 K (kcal/mol): -2027.009692232
Atomization energy at 298.15 K (kcal/mol): -2040.6636605631
Atomization enthalpy at 298.15 K (kcal/mol): -2052.517933082
Atomization free energy at 298.15 K (kcal/mol): -1884.358698771