Molecule SMILES: Cc1nc(=O)n(nn1)C
Rotational constants A, B, C (GHz): 3.36786, 1.46208, 1.03253
Dipole moment mu (Debye): 1.9802
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1110.8529
Zero-point vibrational energy (Hartree): 0.112034
Internal energy at 0 K (Hartree): -450.139781
Internal energy at 298.15 K (Hartree): -450.131474
Enthalpy at 298.15 K (Hartree): -450.13053
Free energy at 298.15 K (Hartree): -450.173109
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1475.293739288
Atomization energy at 298.15 K (kcal/mol): -1483.411823221
Atomization enthalpy at 298.15 K (kcal/mol): -1491.708747219
Atomization free energy at 298.15 K (kcal/mol): -1372.461956931