Molecule SMILES: CCC1C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.62222, 1.53488, 1.18167
Dipole moment mu (Debye): 3.4002
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1106.4192
Zero-point vibrational energy (Hartree): 0.159326
Internal energy at 0 K (Hartree): -385.865182
Internal energy at 298.15 K (Hartree): -385.857191
Enthalpy at 298.15 K (Hartree): -385.856247
Free energy at 298.15 K (Hartree): -385.898035
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1897.3970807731
Atomization energy at 298.15 K (kcal/mol): -1909.2701785621
Atomization enthalpy at 298.15 K (kcal/mol): -1919.93908658
Atomization free energy at 298.15 K (kcal/mol): -1768.7577357731