Molecule SMILES: COC12CCC3C1CC23
Rotational constants A, B, C (GHz): 2.71712, 1.73923, 1.28976
Dipole moment mu (Debye): 1.137
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1055.3378
Zero-point vibrational energy (Hartree): 0.184217
Internal energy at 0 K (Hartree): -387.048521
Internal energy at 298.15 K (Hartree): -387.040731
Enthalpy at 298.15 K (Hartree): -387.039786
Free energy at 298.15 K (Hartree): -387.080719
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -2012.10133341
Atomization energy at 298.15 K (kcal/mol): -2025.877665996
Atomization enthalpy at 298.15 K (kcal/mol): -2037.731938515
Atomization free energy at 298.15 K (kcal/mol): -1869.680008243