Molecule SMILES: CC12C3C4C3C1(CO)C24
Rotational constants A, B, C (GHz): 2.6443, 1.55252, 1.18641
Dipole moment mu (Debye): 1.5762
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1096.7095
Zero-point vibrational energy (Hartree): 0.157735
Internal energy at 0 K (Hartree): -385.776847
Internal energy at 298.15 K (Hartree): -385.768385
Enthalpy at 298.15 K (Hartree): -385.767441
Free energy at 298.15 K (Hartree): -385.809892
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1841.966073258
Atomization energy at 298.15 K (kcal/mol): -1853.5436143081
Atomization enthalpy at 298.15 K (kcal/mol): -1864.212522326
Atomization free energy at 298.15 K (kcal/mol): -1713.4472099861