Molecule SMILES: CC12CC3OC(C1)C23C
Rotational constants A, B, C (GHz): 2.30398, 1.80679, 1.57076
Dipole moment mu (Debye): 1.9239
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1009.2432
Zero-point vibrational energy (Hartree): 0.182281
Internal energy at 0 K (Hartree): -387.057313
Internal energy at 298.15 K (Hartree): -387.049074
Enthalpy at 298.15 K (Hartree): -387.04813
Free energy at 298.15 K (Hartree): -387.089384
Heat capacity at 298.15 K (cal/mol K): 33.024
Atomization energy at 0 K (kcal/mol): -2017.6183925381
Atomization energy at 298.15 K (kcal/mol): -2031.1129735831
Atomization enthalpy at 298.15 K (kcal/mol): -2042.967873611
Atomization free energy at 298.15 K (kcal/mol): -1875.117373728