Molecule SMILES: NC1=CC(=O)CC2NC12
Rotational constants A, B, C (GHz): 2.41921, 1.6637, 1.07918
Dipole moment mu (Debye): 6.0501
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1097.2246
Zero-point vibrational energy (Hartree): 0.138345
Internal energy at 0 K (Hartree): -418.023733
Internal energy at 298.15 K (Hartree): -418.016015
Enthalpy at 298.15 K (Hartree): -418.01507
Free energy at 298.15 K (Hartree): -418.055958
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1699.680917544
Atomization energy at 298.15 K (kcal/mol): -1709.946964784
Atomization enthalpy at 298.15 K (kcal/mol): -1719.429253283
Atomization free energy at 298.15 K (kcal/mol): -1583.402244826