Molecule SMILES: CC12CC1C1OCC1C2
Rotational constants A, B, C (GHz): 3.45401, 1.42007, 1.23112
Dipole moment mu (Debye): 1.9019
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1094.0532
Zero-point vibrational energy (Hartree): 0.184325
Internal energy at 0 K (Hartree): -387.075471
Internal energy at 298.15 K (Hartree): -387.067673
Enthalpy at 298.15 K (Hartree): -387.066729
Free energy at 298.15 K (Hartree): -387.10751
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -2029.01270096
Atomization energy at 298.15 K (kcal/mol): -2042.7840134741
Atomization enthalpy at 298.15 K (kcal/mol): -2054.638913502
Atomization free energy at 298.15 K (kcal/mol): -1886.491601862