Molecule SMILES: CC1OCCCC2CC12
Rotational constants A, B, C (GHz): 2.0447, 1.81797, 1.2293
Dipole moment mu (Debye): 1.1515
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1133.3874
Zero-point vibrational energy (Hartree): 0.208302
Internal energy at 0 K (Hartree): -388.282393
Internal energy at 298.15 K (Hartree): -388.274055
Enthalpy at 298.15 K (Hartree): -388.27311
Free energy at 298.15 K (Hartree): -388.314637
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -2158.5154983441
Atomization energy at 298.15 K (kcal/mol): -2173.725061486
Atomization enthalpy at 298.15 K (kcal/mol): -2186.765326015
Atomization free energy at 298.15 K (kcal/mol): -2002.752076819