Molecule SMILES: Cc1coc(=O)nc1N
Rotational constants A, B, C (GHz): 3.14235, 1.44138, 0.99427
Dipole moment mu (Debye): 7.3682
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1124.2417
Zero-point vibrational energy (Hartree): 0.112778
Internal energy at 0 K (Hartree): -454.023433
Internal energy at 298.15 K (Hartree): -454.014966
Enthalpy at 298.15 K (Hartree): -454.014022
Free energy at 298.15 K (Hartree): -454.056893
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1563.1594319951
Atomization energy at 298.15 K (kcal/mol): -1571.177741997
Atomization enthalpy at 298.15 K (kcal/mol): -1579.474665995
Atomization free energy at 298.15 K (kcal/mol): -1460.770670992