Molecule SMILES: Cc1nc(cn1C=O)N
Rotational constants A, B, C (GHz): 2.59601, 1.40333, 0.91697
Dipole moment mu (Debye): 1.9056
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1215.6571
Zero-point vibrational energy (Hartree): 0.125083
Internal energy at 0 K (Hartree): -434.132008
Internal energy at 298.15 K (Hartree): -434.123489
Enthalpy at 298.15 K (Hartree): -434.122545
Free energy at 298.15 K (Hartree): -434.165047
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1619.020283175
Atomization energy at 298.15 K (kcal/mol): -1627.894515453
Atomization enthalpy at 298.15 K (kcal/mol): -1636.784435456
Atomization free energy at 298.15 K (kcal/mol): -1509.62977675