Molecule SMILES: COC(=O)NCC#N
Rotational constants A, B, C (GHz): 5.65541, 0.97016, 0.93971
Dipole moment mu (Debye): 3.7511
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1222.794
Zero-point vibrational energy (Hartree): 0.106559
Internal energy at 0 K (Hartree): -415.906963
Internal energy at 298.15 K (Hartree): -415.898242
Enthalpy at 298.15 K (Hartree): -415.897298
Free energy at 298.15 K (Hartree): -415.941674
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1393.9215097131
Atomization energy at 298.15 K (kcal/mol): -1400.891252176
Atomization enthalpy at 298.15 K (kcal/mol): -1408.595807678
Atomization free energy at 298.15 K (kcal/mol): -1301.444880874