Molecule SMILES: OC1C2C3C2C2C3C12O
Rotational constants A, B, C (GHz): 2.6497, 2.11444, 1.49011
Dipole moment mu (Debye): 1.855
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 890.8725
Zero-point vibrational energy (Hartree): 0.136799
Internal energy at 0 K (Hartree): -421.767735
Internal energy at 298.15 K (Hartree): -421.760775
Enthalpy at 298.15 K (Hartree): -421.759831
Free energy at 298.15 K (Hartree): -421.798565
Heat capacity at 298.15 K (cal/mol K): 29.267
Atomization energy at 0 K (kcal/mol): -1699.9149784011
Atomization energy at 298.15 K (kcal/mol): -1710.6573049721
Atomization enthalpy at 298.15 K (kcal/mol): -1720.14022098
Atomization free energy at 298.15 K (kcal/mol): -1583.121120794