Molecule SMILES: O=CC1CCC1C1CO1
Rotational constants A, B, C (GHz): 2.33447, 1.40345, 1.01196
Dipole moment mu (Debye): 4.0143
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1204.6552
Zero-point vibrational energy (Hartree): 0.158416
Internal energy at 0 K (Hartree): -422.99668
Internal energy at 298.15 K (Hartree): -422.987962
Enthalpy at 298.15 K (Hartree): -422.987018
Free energy at 298.15 K (Hartree): -423.031111
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1843.2374064921
Atomization energy at 298.15 K (kcal/mol): -1854.6536777291
Atomization enthalpy at 298.15 K (kcal/mol): -1865.322585747
Atomization free energy at 298.15 K (kcal/mol): -1715.3322470221