Molecule SMILES: c1c(cn[nH]1)CC=O
Rotational constants A, B, C (GHz): 6.12344, 1.17123, 1.05928
Dipole moment mu (Debye): 1.7358
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1056.0737
Zero-point vibrational energy (Hartree): 0.10843
Internal energy at 0 K (Hartree): -378.748885
Internal energy at 298.15 K (Hartree): -378.741668
Enthalpy at 298.15 K (Hartree): -378.740724
Free energy at 298.15 K (Hartree): -378.782135
Heat capacity at 298.15 K (cal/mol K): 25.131
Atomization energy at 0 K (kcal/mol): -1431.401994774
Atomization energy at 298.15 K (kcal/mol): -1439.316138282
Atomization enthalpy at 298.15 K (kcal/mol): -1447.020693784
Atomization free energy at 298.15 K (kcal/mol): -1338.264598958