Molecule SMILES: O=C1CC2CC2C11CO1
Rotational constants A, B, C (GHz): 2.52559, 1.81577, 1.26667
Dipole moment mu (Debye): 3.3269
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1003.039
Zero-point vibrational energy (Hartree): 0.136096
Internal energy at 0 K (Hartree): -421.819503
Internal energy at 298.15 K (Hartree): -421.812075
Enthalpy at 298.15 K (Hartree): -421.81113
Free energy at 298.15 K (Hartree): -421.851556
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1732.3998643131
Atomization energy at 298.15 K (kcal/mol): -1742.8485166721
Atomization enthalpy at 298.15 K (kcal/mol): -1752.330805171
Atomization free energy at 298.15 K (kcal/mol): -1616.373450213