Molecule SMILES: NC1=CC(=O)C2NC2C1
Rotational constants A, B, C (GHz): 2.45606, 1.64881, 1.08211
Dipole moment mu (Debye): 5.4221
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1096.6221
Zero-point vibrational energy (Hartree): 0.138464
Internal energy at 0 K (Hartree): -418.02487
Internal energy at 298.15 K (Hartree): -418.017148
Enthalpy at 298.15 K (Hartree): -418.016204
Free energy at 298.15 K (Hartree): -418.056929
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1700.3943952771
Atomization energy at 298.15 K (kcal/mol): -1710.657932481
Atomization enthalpy at 298.15 K (kcal/mol): -1720.140848489
Atomization free energy at 298.15 K (kcal/mol): -1584.011556065