Molecule SMILES: Cc1nc(cn1C)C=O
Rotational constants A, B, C (GHz): 3.65764, 1.10058, 0.85508
Dipole moment mu (Debye): 7.4511
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1318.7877
Zero-point vibrational energy (Hartree): 0.135574
Internal energy at 0 K (Hartree): -418.067273
Internal energy at 298.15 K (Hartree): -418.05822
Enthalpy at 298.15 K (Hartree): -418.057275
Free energy at 298.15 K (Hartree): -418.101948
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1727.002659404
Atomization energy at 298.15 K (kcal/mol): -1736.430982129
Atomization enthalpy at 298.15 K (kcal/mol): -1745.913270628
Atomization free energy at 298.15 K (kcal/mol): -1612.261383736