Molecule SMILES: CC(=O)n1nccn1
Rotational constants A, B, C (GHz): 4.96597, 1.78764, 1.32515
Dipole moment mu (Debye): 3.1199
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 862.1148
Zero-point vibrational energy (Hartree): 0.096429
Internal energy at 0 K (Hartree): -394.809409
Internal energy at 298.15 K (Hartree): -394.802555
Enthalpy at 298.15 K (Hartree): -394.801611
Free energy at 298.15 K (Hartree): -394.840957
Heat capacity at 298.15 K (cal/mol K): 24.132
Atomization energy at 0 K (kcal/mol): -1320.777178146
Atomization energy at 298.15 K (kcal/mol): -1328.029927168
Atomization enthalpy at 298.15 K (kcal/mol): -1335.141486665
Atomization free energy at 298.15 K (kcal/mol): -1232.949135979