Molecule SMILES: OC1COC2CC12O
Rotational constants A, B, C (GHz): 2.57896, 2.5135, 1.63199
Dipole moment mu (Debye): 1.9921
Isotropic polarizability alpha (Bohr^3): 59.55
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 815.1089
Zero-point vibrational energy (Hartree): 0.130182
Internal energy at 0 K (Hartree): -420.84639
Internal energy at 298.15 K (Hartree): -420.838964
Enthalpy at 298.15 K (Hartree): -420.83802
Free energy at 298.15 K (Hartree): -420.877678
Heat capacity at 298.15 K (cal/mol K): 28.698
Atomization energy at 0 K (kcal/mol): -1516.443896981
Atomization energy at 298.15 K (kcal/mol): -1526.003996596
Atomization enthalpy at 298.15 K (kcal/mol): -1534.894544108
Atomization free energy at 298.15 K (kcal/mol): -1408.808533229