Molecule SMILES: CNc1cnc([nH]1)CO
Rotational constants A, B, C (GHz): 3.19462, 1.02906, 0.82586
Dipole moment mu (Debye): 3.0461
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1397.4675
Zero-point vibrational energy (Hartree): 0.1491
Internal energy at 0 K (Hartree): -435.288233
Internal energy at 298.15 K (Hartree): -435.278992
Enthalpy at 298.15 K (Hartree): -435.278048
Free energy at 298.15 K (Hartree): -435.323534
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1716.710256786
Atomization energy at 298.15 K (kcal/mol): -1726.9085330541
Atomization enthalpy at 298.15 K (kcal/mol): -1736.984445067
Atomization free energy at 298.15 K (kcal/mol): -1595.368213947