Molecule SMILES: CC12C3C4C3C1C(=O)C24
Rotational constants A, B, C (GHz): 2.66022, 1.96952, 1.50943
Dipole moment mu (Debye): 3.1961
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 916.7361
Zero-point vibrational energy (Hartree): 0.136406
Internal energy at 0 K (Hartree): -384.636323
Internal energy at 298.15 K (Hartree): -384.629395
Enthalpy at 298.15 K (Hartree): -384.628451
Free energy at 298.15 K (Hartree): -384.667441
Heat capacity at 298.15 K (cal/mol K): 28.166
Atomization energy at 0 K (kcal/mol): -1754.1286184561
Atomization energy at 298.15 K (kcal/mol): -1764.8916528241
Atomization enthalpy at 298.15 K (kcal/mol): -1774.374568832
Atomization free energy at 298.15 K (kcal/mol): -1637.7715071131