Molecule SMILES: CNc1nc([nH]n1)CO
Rotational constants A, B, C (GHz): 6.29833, 0.85951, 0.76681
Dipole moment mu (Debye): 2.4484
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1459.2538
Zero-point vibrational energy (Hartree): 0.137285
Internal energy at 0 K (Hartree): -451.345104
Internal energy at 298.15 K (Hartree): -451.335824
Enthalpy at 298.15 K (Hartree): -451.33488
Free energy at 298.15 K (Hartree): -451.379929
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1603.793149781
Atomization energy at 298.15 K (kcal/mol): -1613.077772945
Atomization enthalpy at 298.15 K (kcal/mol): -1622.560688953
Atomization free energy at 298.15 K (kcal/mol): -1488.529786625