Molecule SMILES: c1c(c[nH]c1N)CO
Rotational constants A, B, C (GHz): 6.44662, 1.17351, 1.01855
Dipole moment mu (Debye): 2.9092
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1113.6809
Zero-point vibrational energy (Hartree): 0.132035
Internal energy at 0 K (Hartree): -379.944351
Internal energy at 298.15 K (Hartree): -379.936204
Enthalpy at 298.15 K (Hartree): -379.93526
Free energy at 298.15 K (Hartree): -379.977071
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1553.716049054
Atomization energy at 298.15 K (kcal/mol): -1562.82371468
Atomization enthalpy at 298.15 K (kcal/mol): -1571.714262192
Atomization free energy at 298.15 K (kcal/mol): -1446.875111696