Molecule SMILES: c1c[nH]c(c1N)CO
Rotational constants A, B, C (GHz): 3.21579, 1.82114, 1.20184
Dipole moment mu (Debye): 1.7216
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 971.3919
Zero-point vibrational energy (Hartree): 0.131919
Internal energy at 0 K (Hartree): -379.941865
Internal energy at 298.15 K (Hartree): -379.933746
Enthalpy at 298.15 K (Hartree): -379.932802
Free energy at 298.15 K (Hartree): -379.97447
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1552.15606168
Atomization energy at 298.15 K (kcal/mol): -1561.281297558
Atomization enthalpy at 298.15 K (kcal/mol): -1570.17184507
Atomization free energy at 298.15 K (kcal/mol): -1445.242960787