Molecule SMILES: O=CC12CC3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.7127, 1.75099, 1.29381
Dipole moment mu (Debye): 3.6017
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 948.0299
Zero-point vibrational energy (Hartree): 0.100287
Internal energy at 0 K (Hartree): -436.643842
Internal energy at 298.15 K (Hartree): -436.636621
Enthalpy at 298.15 K (Hartree): -436.635676
Free energy at 298.15 K (Hartree): -436.676055
Heat capacity at 298.15 K (cal/mol K): 26.598
Atomization energy at 0 K (kcal/mol): -1473.9094544341
Atomization energy at 298.15 K (kcal/mol): -1481.821715415
Atomization enthalpy at 298.15 K (kcal/mol): -1489.525015899
Atomization free energy at 298.15 K (kcal/mol): -1377.7317775131