Molecule SMILES: Cc1c(c(c[nH]1)N)C=O
Rotational constants A, B, C (GHz): 2.34021, 1.63895, 0.97108
Dipole moment mu (Debye): 4.9519
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1172.0621
Zero-point vibrational energy (Hartree): 0.13671
Internal energy at 0 K (Hartree): -418.067946
Internal energy at 298.15 K (Hartree): -418.059093
Enthalpy at 298.15 K (Hartree): -418.058148
Free energy at 298.15 K (Hartree): -418.101459
Heat capacity at 298.15 K (cal/mol K): 32.975
Atomization energy at 0 K (kcal/mol): -1727.4249729611
Atomization energy at 298.15 K (kcal/mol): -1736.978797486
Atomization enthalpy at 298.15 K (kcal/mol): -1746.4610859851
Atomization free energy at 298.15 K (kcal/mol): -1611.954531835