Molecule SMILES: CNc1[nH]cc(n1)CO
Rotational constants A, B, C (GHz): 5.9937, 0.82739, 0.74289
Dipole moment mu (Debye): 4.3509
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1513.5201
Zero-point vibrational energy (Hartree): 0.148816
Internal energy at 0 K (Hartree): -435.293956
Internal energy at 298.15 K (Hartree): -435.284638
Enthalpy at 298.15 K (Hartree): -435.283694
Free energy at 298.15 K (Hartree): -435.32857
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1720.301490793
Atomization energy at 298.15 K (kcal/mol): -1730.451448868
Atomization enthalpy at 298.15 K (kcal/mol): -1740.527360881
Atomization free energy at 298.15 K (kcal/mol): -1598.528349271