Molecule SMILES: CC1CC23OCC2CC13
Rotational constants A, B, C (GHz): 3.25728, 1.4771, 1.23461
Dipole moment mu (Debye): 1.6041
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1089.59
Zero-point vibrational energy (Hartree): 0.18346
Internal energy at 0 K (Hartree): -387.043002
Internal energy at 298.15 K (Hartree): -387.035115
Enthalpy at 298.15 K (Hartree): -387.034171
Free energy at 298.15 K (Hartree): -387.075168
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -2008.6381112391
Atomization energy at 298.15 K (kcal/mol): -2022.3535754521
Atomization enthalpy at 298.15 K (kcal/mol): -2034.20847548
Atomization free energy at 298.15 K (kcal/mol): -1866.1967057841