Molecule SMILES: CC(=O)c1ccn(n1)C
Rotational constants A, B, C (GHz): 3.85784, 1.1138, 0.87374
Dipole moment mu (Debye): 4.7217
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1300.633
Zero-point vibrational energy (Hartree): 0.135801
Internal energy at 0 K (Hartree): -418.057705
Internal energy at 298.15 K (Hartree): -418.048712
Enthalpy at 298.15 K (Hartree): -418.047768
Free energy at 298.15 K (Hartree): -418.09262
Heat capacity at 298.15 K (cal/mol K): 31.346
Atomization energy at 0 K (kcal/mol): -1720.998653292
Atomization energy at 298.15 K (kcal/mol): -1730.4646265571
Atomization enthalpy at 298.15 K (kcal/mol): -1739.947542565
Atomization free energy at 298.15 K (kcal/mol): -1606.407979784