Molecule SMILES: CNc1[nH]nc(n1)CO
Rotational constants A, B, C (GHz): 4.57395, 0.9321, 0.79927
Dipole moment mu (Debye): 5.5901
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1414.1359
Zero-point vibrational energy (Hartree): 0.137529
Internal energy at 0 K (Hartree): -451.344113
Internal energy at 298.15 K (Hartree): -451.334982
Enthalpy at 298.15 K (Hartree): -451.334038
Free energy at 298.15 K (Hartree): -451.378648
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1603.171288362
Atomization energy at 298.15 K (kcal/mol): -1612.5494103671
Atomization enthalpy at 298.15 K (kcal/mol): -1622.032326375
Atomization free energy at 298.15 K (kcal/mol): -1487.725947596