Molecule SMILES: C1CCC2OC3C(C1)C23
Rotational constants A, B, C (GHz): 2.45677, 1.92958, 1.36563
Dipole moment mu (Debye): 1.4945
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1015.9264
Zero-point vibrational energy (Hartree): 0.185937
Internal energy at 0 K (Hartree): -387.064481
Internal energy at 298.15 K (Hartree): -387.057234
Enthalpy at 298.15 K (Hartree): -387.05629
Free energy at 298.15 K (Hartree): -387.095852
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -2022.1163770501
Atomization energy at 298.15 K (kcal/mol): -2036.2334470231
Atomization enthalpy at 298.15 K (kcal/mol): -2048.088347051
Atomization free energy at 298.15 K (kcal/mol): -1879.17610194