Molecule SMILES: CCOC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.04681, 1.04136, 0.98892
Dipole moment mu (Debye): 1.3024
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1288.7492
Zero-point vibrational energy (Hartree): 0.158406
Internal energy at 0 K (Hartree): -422.944248
Internal energy at 298.15 K (Hartree): -422.936014
Enthalpy at 298.15 K (Hartree): -422.93507
Free energy at 298.15 K (Hartree): -422.977747
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1810.3358546041
Atomization energy at 298.15 K (kcal/mol): -1822.055840197
Atomization enthalpy at 298.15 K (kcal/mol): -1832.724748215
Atomization free energy at 298.15 K (kcal/mol): -1681.8458567461