Molecule SMILES: CC1C2CC(O)C(=O)N12
Rotational constants A, B, C (GHz): 2.50393, 1.59687, 1.34891
Dipole moment mu (Debye): 3.0834
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1024.355
Zero-point vibrational energy (Hartree): 0.148055
Internal energy at 0 K (Hartree): -439.094076
Internal energy at 298.15 K (Hartree): -439.085865
Enthalpy at 298.15 K (Hartree): -439.08492
Free energy at 298.15 K (Hartree): -439.126989
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1755.7501017121
Atomization energy at 298.15 K (kcal/mol): -1766.5953397591
Atomization enthalpy at 298.15 K (kcal/mol): -1776.6706242631
Atomization free energy at 298.15 K (kcal/mol): -1633.269757547