Molecule SMILES: CC12C3C4C3C1(C=O)C24
Rotational constants A, B, C (GHz): 2.67522, 1.66063, 1.25843
Dipole moment mu (Debye): 3.7385
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1024.7673
Zero-point vibrational energy (Hartree): 0.134275
Internal energy at 0 K (Hartree): -384.598678
Internal energy at 298.15 K (Hartree): -384.590947
Enthalpy at 298.15 K (Hartree): -384.590003
Free energy at 298.15 K (Hartree): -384.630892
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1730.5060421511
Atomization energy at 298.15 K (kcal/mol): -1740.7651867921
Atomization enthalpy at 298.15 K (kcal/mol): -1750.2481028
Atomization free energy at 298.15 K (kcal/mol): -1614.8366806721