Molecule SMILES: Cc1ccn(n1)C(=O)C
Rotational constants A, B, C (GHz): 3.82348, 1.16127, 0.90062
Dipole moment mu (Debye): 2.0803
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1270.9315
Zero-point vibrational energy (Hartree): 0.13569
Internal energy at 0 K (Hartree): -418.073263
Internal energy at 298.15 K (Hartree): -418.064528
Enthalpy at 298.15 K (Hartree): -418.063584
Free energy at 298.15 K (Hartree): -418.107126
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1730.761438314
Atomization energy at 298.15 K (kcal/mol): -1740.389308901
Atomization enthalpy at 298.15 K (kcal/mol): -1749.872224909
Atomization free energy at 298.15 K (kcal/mol): -1615.510625338