Molecule SMILES: C1CC1C12CC(C1)O2
Rotational constants A, B, C (GHz): 4.67398, 1.55451, 1.51351
Dipole moment mu (Debye): 1.8302
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 915.2453
Zero-point vibrational energy (Hartree): 0.154165
Internal energy at 0 K (Hartree): -347.722728
Internal energy at 298.15 K (Hartree): -347.715751
Enthalpy at 298.15 K (Hartree): -347.714807
Free energy at 298.15 K (Hartree): -347.754268
Heat capacity at 298.15 K (cal/mol K): 27.508
Atomization energy at 0 K (kcal/mol): -1711.8539646351
Atomization energy at 298.15 K (kcal/mol): -1723.4741762971
Atomization enthalpy at 298.15 K (kcal/mol): -1733.550715819
Atomization free energy at 298.15 K (kcal/mol): -1591.5178187231