Molecule SMILES: c1c(non1)NC=O
Rotational constants A, B, C (GHz): 6.02761, 1.49905, 1.20049
Dipole moment mu (Debye): 3.5785
Isotropic polarizability alpha (Bohr^3): 54.56
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 887.7852
Zero-point vibrational energy (Hartree): 0.073164
Internal energy at 0 K (Hartree): -430.699228
Internal energy at 298.15 K (Hartree): -430.692917
Enthalpy at 298.15 K (Hartree): -430.691973
Free energy at 298.15 K (Hartree): -430.730261
Heat capacity at 298.15 K (cal/mol K): 22.249
Atomization energy at 0 K (kcal/mol): -1115.304376168
Atomization energy at 298.15 K (kcal/mol): -1121.1201295801
Atomization enthalpy at 298.15 K (kcal/mol): -1127.045697067
Atomization free energy at 298.15 K (kcal/mol): -1040.268104966