Molecule SMILES: CNc1c(nc[nH]1)CO
Rotational constants A, B, C (GHz): 1.91167, 1.75429, 0.95828
Dipole moment mu (Debye): 4.0629
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1216.0309
Zero-point vibrational energy (Hartree): 0.149328
Internal energy at 0 K (Hartree): -435.28873
Internal energy at 298.15 K (Hartree): -435.279678
Enthalpy at 298.15 K (Hartree): -435.278734
Free energy at 298.15 K (Hartree): -435.322923
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1717.022128759
Atomization energy at 298.15 K (kcal/mol): -1727.339004228
Atomization enthalpy at 298.15 K (kcal/mol): -1737.414916241
Atomization free energy at 298.15 K (kcal/mol): -1594.984805948