Molecule SMILES: NC1=C(CC2NC12)C=O
Rotational constants A, B, C (GHz): 2.70084, 1.43301, 1.01065
Dipole moment mu (Debye): 5.7426
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1149.6248
Zero-point vibrational energy (Hartree): 0.137384
Internal energy at 0 K (Hartree): -418.009238
Internal energy at 298.15 K (Hartree): -418.00126
Enthalpy at 298.15 K (Hartree): -418.000316
Free energy at 298.15 K (Hartree): -418.041636
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1690.585174589
Atomization energy at 298.15 K (kcal/mol): -1700.688069489
Atomization enthalpy at 298.15 K (kcal/mol): -1710.170985497
Atomization free energy at 298.15 K (kcal/mol): -1574.415060928