Molecule SMILES: c1cn(nc1N)C=O
Rotational constants A, B, C (GHz): 5.2097, 1.5202, 1.17822
Dipole moment mu (Debye): 4.6964
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 940.0083
Zero-point vibrational energy (Hartree): 0.097377
Internal energy at 0 K (Hartree): -394.817377
Internal energy at 298.15 K (Hartree): -394.810603
Enthalpy at 298.15 K (Hartree): -394.809658
Free energy at 298.15 K (Hartree): -394.848318
Heat capacity at 298.15 K (cal/mol K): 25.265
Atomization energy at 0 K (kcal/mol): -1325.777169858
Atomization energy at 298.15 K (kcal/mol): -1333.0801196
Atomization enthalpy at 298.15 K (kcal/mol): -1340.191051588
Atomization free energy at 298.15 K (kcal/mol): -1237.568229728