Molecule SMILES: Cc1cn(cc1N)C=O
Rotational constants A, B, C (GHz): 3.56009, 1.11087, 0.85205
Dipole moment mu (Debye): 3.5327
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1310.6638
Zero-point vibrational energy (Hartree): 0.136435
Internal energy at 0 K (Hartree): -418.067566
Internal energy at 298.15 K (Hartree): -418.058796
Enthalpy at 298.15 K (Hartree): -418.057851
Free energy at 298.15 K (Hartree): -418.100831
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1727.186519541
Atomization energy at 298.15 K (kcal/mol): -1736.792427313
Atomization enthalpy at 298.15 K (kcal/mol): -1746.2747158121
Atomization free energy at 298.15 K (kcal/mol): -1611.560456183