Molecule SMILES: C1OC23C4C5C4C2C5C13
Rotational constants A, B, C (GHz): 3.99358, 1.86711, 1.65939
Dipole moment mu (Debye): 1.6639
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 839.0297
Zero-point vibrational energy (Hartree): 0.137948
Internal energy at 0 K (Hartree): -384.556022
Internal energy at 298.15 K (Hartree): -384.550291
Enthalpy at 298.15 K (Hartree): -384.549347
Free energy at 298.15 K (Hartree): -384.585672
Heat capacity at 298.15 K (cal/mol K): 25.38
Atomization energy at 0 K (kcal/mol): -1703.739018247
Atomization energy at 298.15 K (kcal/mol): -1715.2531808881
Atomization enthalpy at 298.15 K (kcal/mol): -1724.736096896
Atomization free energy at 298.15 K (kcal/mol): -1586.460723692