Molecule SMILES: CC12OCC3C1COC23
Rotational constants A, B, C (GHz): 2.67533, 2.00368, 1.51281
Dipole moment mu (Debye): 1.2947
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 931.3176
Zero-point vibrational energy (Hartree): 0.161079
Internal energy at 0 K (Hartree): -423.00814
Internal energy at 298.15 K (Hartree): -423.001066
Enthalpy at 298.15 K (Hartree): -423.000122
Free energy at 298.15 K (Hartree): -423.039155
Heat capacity at 298.15 K (cal/mol K): 29.097
Atomization energy at 0 K (kcal/mol): -1850.4286596321
Atomization energy at 298.15 K (kcal/mol): -1862.8765556651
Atomization enthalpy at 298.15 K (kcal/mol): -1873.545463683
Atomization free energy at 298.15 K (kcal/mol): -1720.379929418