Molecule SMILES: c1c(c(=O)ocn1)C#N
Rotational constants A, B, C (GHz): 3.15223, 1.54308, 1.03596
Dipole moment mu (Debye): 4.8398
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.1105
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1017.2989
Zero-point vibrational energy (Hartree): 0.06723
Internal energy at 0 K (Hartree): -451.609974
Internal energy at 298.15 K (Hartree): -451.603103
Enthalpy at 298.15 K (Hartree): -451.602159
Free energy at 298.15 K (Hartree): -451.641714
Heat capacity at 298.15 K (cal/mol K): 24.609
Atomization energy at 0 K (kcal/mol): -1304.3954281921
Atomization energy at 298.15 K (kcal/mol): -1309.8610315821
Atomization enthalpy at 298.15 K (kcal/mol): -1315.78597156
Atomization free energy at 298.15 K (kcal/mol): -1227.669275253