Molecule SMILES: CC12C3C4C1C4(O)C23
Rotational constants A, B, C (GHz): 4.70065, 1.79103, 1.71918
Dipole moment mu (Debye): 1.5072
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 817.8559
Zero-point vibrational energy (Hartree): 0.129104
Internal energy at 0 K (Hartree): -346.49057
Internal energy at 298.15 K (Hartree): -346.483695
Enthalpy at 298.15 K (Hartree): -346.48275
Free energy at 298.15 K (Hartree): -346.521001
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1566.515350127
Atomization energy at 298.15 K (kcal/mol): -1576.4224622191
Atomization enthalpy at 298.15 K (kcal/mol): -1585.312382222
Atomization free energy at 298.15 K (kcal/mol): -1458.8542585061