Molecule SMILES: c1cncc(c1C=O)N
Rotational constants A, B, C (GHz): 2.6353, 1.55969, 0.98064
Dipole moment mu (Debye): 3.4646
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1120.4952
Zero-point vibrational energy (Hartree): 0.114465
Internal energy at 0 K (Hartree): -416.874831
Internal energy at 298.15 K (Hartree): -416.867139
Enthalpy at 298.15 K (Hartree): -416.866195
Free energy at 298.15 K (Hartree): -416.907064
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1606.58619234
Atomization energy at 298.15 K (kcal/mol): -1615.091449326
Atomization enthalpy at 298.15 K (kcal/mol): -1623.388373324
Atomization free energy at 298.15 K (kcal/mol): -1503.683501466