Molecule SMILES: c1c[nH]c(c1N)C=O
Rotational constants A, B, C (GHz): 3.40893, 1.93794, 1.23698
Dipole moment mu (Debye): 3.5848
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 909.9111
Zero-point vibrational energy (Hartree): 0.109122
Internal energy at 0 K (Hartree): -378.775519
Internal energy at 298.15 K (Hartree): -378.768347
Enthalpy at 298.15 K (Hartree): -378.767402
Free energy at 298.15 K (Hartree): -378.806737
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1448.11506948
Atomization energy at 298.15 K (kcal/mol): -1456.057450893
Atomization enthalpy at 298.15 K (kcal/mol): -1463.761378886
Atomization free energy at 298.15 K (kcal/mol): -1353.702575376