Molecule SMILES: Cn1c(=O)cnc(n1)N
Rotational constants A, B, C (GHz): 3.24838, 1.47162, 1.02014
Dipole moment mu (Debye): 3.2848
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.1406
Electronic spatial extent r2 (Bohr^2): 1100.3311
Zero-point vibrational energy (Hartree): 0.113846
Internal energy at 0 K (Hartree): -450.161138
Internal energy at 298.15 K (Hartree): -450.15294
Enthalpy at 298.15 K (Hartree): -450.151996
Free energy at 298.15 K (Hartree): -450.194676
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1488.695449001
Atomization energy at 298.15 K (kcal/mol): -1496.881931415
Atomization enthalpy at 298.15 K (kcal/mol): -1505.178855413
Atomization free energy at 298.15 K (kcal/mol): -1385.995443534