Molecule SMILES: C1C23CCOC12C1OC31
Rotational constants A, B, C (GHz): 3.68299, 1.62281, 1.52818
Dipole moment mu (Debye): 2.1611
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 907.765
Zero-point vibrational energy (Hartree): 0.136808
Internal energy at 0 K (Hartree): -421.728354
Internal energy at 298.15 K (Hartree): -421.721731
Enthalpy at 298.15 K (Hartree): -421.720787
Free energy at 298.15 K (Hartree): -421.758966
Heat capacity at 298.15 K (cal/mol K): 27.526
Atomization energy at 0 K (kcal/mol): -1675.2030464721
Atomization energy at 298.15 K (kcal/mol): -1686.156843576
Atomization enthalpy at 298.15 K (kcal/mol): -1695.639759584
Atomization free energy at 298.15 K (kcal/mol): -1558.272391903