Molecule SMILES: N=C1CC(O1)C(=O)C#N
Rotational constants A, B, C (GHz): 4.37124, 0.98757, 0.87885
Dipole moment mu (Debye): 1.9934
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.1053
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1241.9549
Zero-point vibrational energy (Hartree): 0.087998
Internal energy at 0 K (Hartree): -452.750191
Internal energy at 298.15 K (Hartree): -452.742044
Enthalpy at 298.15 K (Hartree): -452.7411
Free energy at 298.15 K (Hartree): -452.784275
Heat capacity at 298.15 K (cal/mol K): 28.185
Atomization energy at 0 K (kcal/mol): -1392.040237731
Atomization energy at 298.15 K (kcal/mol): -1398.482245125
Atomization enthalpy at 298.15 K (kcal/mol): -1405.5931771131
Atomization free energy at 298.15 K (kcal/mol): -1303.414004116