Molecule SMILES: O1C2C1C1C3C4C2C4C13
Rotational constants A, B, C (GHz): 3.19367, 2.14092, 1.69908
Dipole moment mu (Debye): 2.0821
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 826.3715
Zero-point vibrational energy (Hartree): 0.138938
Internal energy at 0 K (Hartree): -384.611486
Internal energy at 298.15 K (Hartree): -384.605724
Enthalpy at 298.15 K (Hartree): -384.60478
Free energy at 298.15 K (Hartree): -384.641203
Heat capacity at 298.15 K (cal/mol K): 25.436
Atomization energy at 0 K (kcal/mol): -1738.5431774231
Atomization energy at 298.15 K (kcal/mol): -1750.037887285
Atomization enthalpy at 298.15 K (kcal/mol): -1759.520803293
Atomization free energy at 298.15 K (kcal/mol): -1621.3069259711