Molecule SMILES: c1c2n(nn1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.91378, 1.31044, 1.04808
Dipole moment mu (Debye): 2.8504
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1043.4436
Zero-point vibrational energy (Hartree): 0.10333
Internal energy at 0 K (Hartree): -432.888879
Internal energy at 298.15 K (Hartree): -432.882288
Enthalpy at 298.15 K (Hartree): -432.881344
Free energy at 298.15 K (Hartree): -432.920301
Heat capacity at 298.15 K (cal/mol K): 24.903
Atomization energy at 0 K (kcal/mol): -1466.797267428
Atomization energy at 298.15 K (kcal/mol): -1475.10423157
Atomization enthalpy at 298.15 K (kcal/mol): -1482.808159563
Atomization free energy at 298.15 K (kcal/mol): -1369.7630407221