Molecule SMILES: OCC1CC2CC12C=O
Rotational constants A, B, C (GHz): 2.22397, 1.42393, 1.02504
Dipole moment mu (Debye): 3.9942
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1202.497
Zero-point vibrational energy (Hartree): 0.158075
Internal energy at 0 K (Hartree): -423.003741
Internal energy at 298.15 K (Hartree): -422.994722
Enthalpy at 298.15 K (Hartree): -422.993778
Free energy at 298.15 K (Hartree): -423.037813
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1847.6682475411
Atomization energy at 298.15 K (kcal/mol): -1858.8956385691
Atomization enthalpy at 298.15 K (kcal/mol): -1869.564546587
Atomization free energy at 298.15 K (kcal/mol): -1719.5378123401