Molecule SMILES: COC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.50135, 1.70849, 1.61793
Dipole moment mu (Debye): 0.8718
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.101
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 875.9345
Zero-point vibrational energy (Hartree): 0.154343
Internal energy at 0 K (Hartree): -347.737983
Internal energy at 298.15 K (Hartree): -347.730944
Enthalpy at 298.15 K (Hartree): -347.73
Free energy at 298.15 K (Hartree): -347.769107
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1721.42661443
Atomization energy at 298.15 K (kcal/mol): -1733.007920534
Atomization enthalpy at 298.15 K (kcal/mol): -1743.084460056
Atomization free energy at 298.15 K (kcal/mol): -1600.829424774