Molecule SMILES: c1cncnc1OC=O
Rotational constants A, B, C (GHz): 5.62509, 1.00306, 0.8529
Dipole moment mu (Debye): 2.2749
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1234.0203
Zero-point vibrational energy (Hartree): 0.090752
Internal energy at 0 K (Hartree): -452.821257
Internal energy at 298.15 K (Hartree): -452.814043
Enthalpy at 298.15 K (Hartree): -452.813099
Free energy at 298.15 K (Hartree): -452.854156
Heat capacity at 298.15 K (cal/mol K): 25.257
Atomization energy at 0 K (kcal/mol): -1436.634792325
Atomization energy at 298.15 K (kcal/mol): -1443.6622656161
Atomization enthalpy at 298.15 K (kcal/mol): -1450.7731976041
Atomization free energy at 298.15 K (kcal/mol): -1347.2649605451