Molecule SMILES: CC12COC1CCO2
Rotational constants A, B, C (GHz): 2.85193, 2.42444, 1.82265
Dipole moment mu (Debye): 0.9179
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 813.4431
Zero-point vibrational energy (Hartree): 0.154742
Internal energy at 0 K (Hartree): -384.936206
Internal energy at 298.15 K (Hartree): -384.929072
Enthalpy at 298.15 K (Hartree): -384.928128
Free energy at 298.15 K (Hartree): -384.967274
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1709.1374781741
Atomization energy at 298.15 K (kcal/mol): -1720.658543414
Atomization enthalpy at 298.15 K (kcal/mol): -1730.735082936
Atomization free energy at 298.15 K (kcal/mol): -1588.249124342