Molecule SMILES: NC(=O)C1=CCC2NC12
Rotational constants A, B, C (GHz): 3.41985, 1.2788, 0.9879
Dipole moment mu (Debye): 3.9544
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1169.7722
Zero-point vibrational energy (Hartree): 0.137925
Internal energy at 0 K (Hartree): -418.02432
Internal energy at 298.15 K (Hartree): -418.016477
Enthalpy at 298.15 K (Hartree): -418.015533
Free energy at 298.15 K (Hartree): -418.056989
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1700.049265327
Atomization energy at 298.15 K (kcal/mol): -1710.236873942
Atomization enthalpy at 298.15 K (kcal/mol): -1719.71978995
Atomization free energy at 298.15 K (kcal/mol): -1584.049206605