Molecule SMILES: OCC1C2CCC12C=O
Rotational constants A, B, C (GHz): 2.20477, 1.34976, 1.04272
Dipole moment mu (Debye): 4.3576
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1214.6597
Zero-point vibrational energy (Hartree): 0.158473
Internal energy at 0 K (Hartree): -423.002283
Internal energy at 298.15 K (Hartree): -422.993343
Enthalpy at 298.15 K (Hartree): -422.992399
Free energy at 298.15 K (Hartree): -423.036444
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1846.753339419
Atomization energy at 298.15 K (kcal/mol): -1858.030303658
Atomization enthalpy at 298.15 K (kcal/mol): -1868.699211676
Atomization free energy at 298.15 K (kcal/mol): -1718.678752519