Molecule SMILES: Cc1[nH]c(=O)ccn1
Rotational constants A, B, C (GHz): 3.82378, 1.95113, 1.3024
Dipole moment mu (Debye): 2.903
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 886.7301
Zero-point vibrational energy (Hartree): 0.10937
Internal energy at 0 K (Hartree): -378.80446
Internal energy at 298.15 K (Hartree): -378.797624
Enthalpy at 298.15 K (Hartree): -378.79668
Free energy at 298.15 K (Hartree): -378.835686
Heat capacity at 298.15 K (cal/mol K): 25.237
Atomization energy at 0 K (kcal/mol): -1466.275807449
Atomization energy at 298.15 K (kcal/mol): -1474.429031886
Atomization enthalpy at 298.15 K (kcal/mol): -1482.133587388
Atomization free energy at 298.15 K (kcal/mol): -1371.868333417