Molecule SMILES: CNc1c(cn[nH]1)CO
Rotational constants A, B, C (GHz): 1.88009, 1.73326, 0.94491
Dipole moment mu (Debye): 2.4932
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1229.3378
Zero-point vibrational energy (Hartree): 0.149387
Internal energy at 0 K (Hartree): -435.272164
Internal energy at 298.15 K (Hartree): -435.263003
Enthalpy at 298.15 K (Hartree): -435.262059
Free energy at 298.15 K (Hartree): -435.306596
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1706.626814665
Atomization energy at 298.15 K (kcal/mol): -1716.8752916531
Atomization enthalpy at 298.15 K (kcal/mol): -1726.951203666
Atomization free energy at 298.15 K (kcal/mol): -1584.739466505