Molecule SMILES: OC12CCC3C1OC23
Rotational constants A, B, C (GHz): 3.26516, 2.75814, 1.82232
Dipole moment mu (Debye): 1.6132
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 738.5203
Zero-point vibrational energy (Hartree): 0.131978
Internal energy at 0 K (Hartree): -383.683936
Internal energy at 298.15 K (Hartree): -383.677921
Enthalpy at 298.15 K (Hartree): -383.676977
Free energy at 298.15 K (Hartree): -383.713653
Heat capacity at 298.15 K (cal/mol K): 25.118
Atomization energy at 0 K (kcal/mol): -1551.1784026581
Atomization energy at 298.15 K (kcal/mol): -1561.6245449811
Atomization enthalpy at 298.15 K (kcal/mol): -1570.515092493
Atomization free energy at 298.15 K (kcal/mol): -1442.8132459391