Molecule SMILES: CC(=O)c1[nH]ccn1
Rotational constants A, B, C (GHz): 4.91198, 1.65838, 1.24928
Dipole moment mu (Debye): 2.1726
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 917.6051
Zero-point vibrational energy (Hartree): 0.108528
Internal energy at 0 K (Hartree): -378.79148
Internal energy at 298.15 K (Hartree): -378.784294
Enthalpy at 298.15 K (Hartree): -378.78335
Free energy at 298.15 K (Hartree): -378.823574
Heat capacity at 298.15 K (cal/mol K): 25.585
Atomization energy at 0 K (kcal/mol): -1458.130740629
Atomization energy at 298.15 K (kcal/mol): -1466.064336916
Atomization enthalpy at 298.15 K (kcal/mol): -1473.768892418
Atomization free energy at 298.15 K (kcal/mol): -1364.267944409