Molecule SMILES: CC1CC2=CC(=O)NC12
Rotational constants A, B, C (GHz): 3.38359, 1.32536, 1.17842
Dipole moment mu (Debye): 4.5049
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1093.2084
Zero-point vibrational energy (Hartree): 0.149322
Internal energy at 0 K (Hartree): -401.973533
Internal energy at 298.15 K (Hartree): -401.965837
Enthalpy at 298.15 K (Hartree): -401.964892
Free energy at 298.15 K (Hartree): -402.005534
Heat capacity at 298.15 K (cal/mol K): 30.319
Atomization energy at 0 K (kcal/mol): -1816.784137088
Atomization energy at 298.15 K (kcal/mol): -1827.9531697791
Atomization enthalpy at 298.15 K (kcal/mol): -1838.028454283
Atomization free energy at 298.15 K (kcal/mol): -1693.9875283871