Molecule SMILES: Cc1ccn(c(=O)n1)C
Rotational constants A, B, C (GHz): 3.31828, 1.39282, 0.9931
Dipole moment mu (Debye): 5.4555
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1175.7345
Zero-point vibrational energy (Hartree): 0.136577
Internal energy at 0 K (Hartree): -418.085281
Internal energy at 298.15 K (Hartree): -418.076748
Enthalpy at 298.15 K (Hartree): -418.075804
Free energy at 298.15 K (Hartree): -418.118836
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1738.302841476
Atomization energy at 298.15 K (kcal/mol): -1748.0574688811
Atomization enthalpy at 298.15 K (kcal/mol): -1757.540384889
Atomization free energy at 298.15 K (kcal/mol): -1622.858755728