Molecule SMILES: Cc1cn(nc1O)C=O
Rotational constants A, B, C (GHz): 3.61613, 1.15268, 0.8788
Dipole moment mu (Debye): 3.754
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1247.1341
Zero-point vibrational energy (Hartree): 0.112746
Internal energy at 0 K (Hartree): -453.991956
Internal energy at 298.15 K (Hartree): -453.983723
Enthalpy at 298.15 K (Hartree): -453.982779
Free energy at 298.15 K (Hartree): -454.025052
Heat capacity at 298.15 K (cal/mol K): 29.803
Atomization energy at 0 K (kcal/mol): -1543.4073312021
Atomization energy at 298.15 K (kcal/mol): -1551.57247831
Atomization enthalpy at 298.15 K (kcal/mol): -1559.869402308
Atomization free energy at 298.15 K (kcal/mol): -1440.790156923