Molecule SMILES: C1C23CCC=CC12CO3
Rotational constants A, B, C (GHz): 2.74118, 1.79088, 1.52594
Dipole moment mu (Debye): 1.5505
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 956.2705
Zero-point vibrational energy (Hartree): 0.161475
Internal energy at 0 K (Hartree): -385.856302
Internal energy at 298.15 K (Hartree): -385.849165
Enthalpy at 298.15 K (Hartree): -385.84822
Free energy at 298.15 K (Hartree): -385.887543
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1891.8248008531
Atomization energy at 298.15 K (kcal/mol): -1904.2337913281
Atomization enthalpy at 298.15 K (kcal/mol): -1914.902071837
Atomization free energy at 298.15 K (kcal/mol): -1762.1739113451