Molecule SMILES: CC12C=CC3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.5518, 2.00016, 1.59037
Dipole moment mu (Debye): 2.5839
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 895.5387
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -400.72952
Internal energy at 298.15 K (Hartree): -400.722342
Enthalpy at 298.15 K (Hartree): -400.721398
Free energy at 298.15 K (Hartree): -400.760821
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1664.006403385
Atomization energy at 298.15 K (kcal/mol): -1673.7233802501
Atomization enthalpy at 298.15 K (kcal/mol): -1682.613300253
Atomization free energy at 298.15 K (kcal/mol): -1554.1415001561