Molecule SMILES: CC1C[C-]2[NH+]1C=CC2=O
Rotational constants A, B, C (GHz): 3.36583, 1.39077, 1.06663
Dipole moment mu (Debye): 7.6586
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1437
Electronic spatial extent r2 (Bohr^2): 1129.8284
Zero-point vibrational energy (Hartree): 0.148593
Internal energy at 0 K (Hartree): -401.894018
Internal energy at 298.15 K (Hartree): -401.886236
Enthalpy at 298.15 K (Hartree): -401.885292
Free energy at 298.15 K (Hartree): -401.926254
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1766.8877589531
Atomization energy at 298.15 K (kcal/mol): -1778.0028258701
Atomization enthalpy at 298.15 K (kcal/mol): -1788.078737883
Atomization free energy at 298.15 K (kcal/mol): -1644.238614867