Molecule SMILES: NC1=CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.72904, 2.00303, 1.40846
Dipole moment mu (Debye): 5.9305
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 840.7082
Zero-point vibrational energy (Hartree): 0.109223
Internal energy at 0 K (Hartree): -378.724692
Internal energy at 298.15 K (Hartree): -378.718056
Enthalpy at 298.15 K (Hartree): -378.717112
Free energy at 298.15 K (Hartree): -378.755211
Heat capacity at 298.15 K (cal/mol K): 26.021
Atomization energy at 0 K (kcal/mol): -1416.220669537
Atomization energy at 298.15 K (kcal/mol): -1424.499395774
Atomization enthalpy at 298.15 K (kcal/mol): -1432.203951276
Atomization free energy at 298.15 K (kcal/mol): -1321.369546642