Molecule SMILES: c1c(c[nH]c1N)C=O
Rotational constants A, B, C (GHz): 7.09407, 1.23147, 1.05333
Dipole moment mu (Debye): 5.1464
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1044.0199
Zero-point vibrational energy (Hartree): 0.108761
Internal energy at 0 K (Hartree): -378.768449
Internal energy at 298.15 K (Hartree): -378.761063
Enthalpy at 298.15 K (Hartree): -378.760119
Free energy at 298.15 K (Hartree): -378.800129
Heat capacity at 298.15 K (cal/mol K): 26.96
Atomization energy at 0 K (kcal/mol): -1443.67858085
Atomization energy at 298.15 K (kcal/mol): -1451.486675337
Atomization enthalpy at 298.15 K (kcal/mol): -1459.191230839
Atomization free energy at 298.15 K (kcal/mol): -1349.555995904