Molecule SMILES: CC12C3C4C1C4(CO)C23
Rotational constants A, B, C (GHz): 4.18554, 1.10875, 1.10355
Dipole moment mu (Debye): 1.765
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1192.7269
Zero-point vibrational energy (Hartree): 0.157748
Internal energy at 0 K (Hartree): -385.777594
Internal energy at 298.15 K (Hartree): -385.769163
Enthalpy at 298.15 K (Hartree): -385.768219
Free energy at 298.15 K (Hartree): -385.810527
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1842.4348224811
Atomization energy at 298.15 K (kcal/mol): -1854.0318163101
Atomization enthalpy at 298.15 K (kcal/mol): -1864.700724328
Atomization free energy at 298.15 K (kcal/mol): -1713.8456782011