Molecule SMILES: COC1C2CCC(O)C12
Rotational constants A, B, C (GHz): 2.47057, 1.54364, 1.23646
Dipole moment mu (Debye): 1.7682
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1115.078
Zero-point vibrational energy (Hartree): 0.183962
Internal energy at 0 K (Hartree): -424.206861
Internal energy at 298.15 K (Hartree): -424.198321
Enthalpy at 298.15 K (Hartree): -424.197377
Free energy at 298.15 K (Hartree): -424.23994
Heat capacity at 298.15 K (cal/mol K): 33.268
Atomization energy at 0 K (kcal/mol): -1974.7852557071
Atomization energy at 298.15 K (kcal/mol): -1988.0903290341
Atomization enthalpy at 298.15 K (kcal/mol): -1999.945229062
Atomization free energy at 298.15 K (kcal/mol): -1832.660742297