Molecule SMILES: CNC(=O)C(C)CC#C
Rotational constants A, B, C (GHz): 3.94415, 0.75806, 0.7444
Dipole moment mu (Debye): 3.3818
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1619.8492
Zero-point vibrational energy (Hartree): 0.168014
Internal energy at 0 K (Hartree): -403.155523
Internal energy at 298.15 K (Hartree): -403.144492
Enthalpy at 298.15 K (Hartree): -403.143548
Free energy at 298.15 K (Hartree): -403.193076
Heat capacity at 298.15 K (cal/mol K): 38.382
Atomization energy at 0 K (kcal/mol): -1930.641880084
Atomization energy at 298.15 K (kcal/mol): -1941.495275748
Atomization enthalpy at 298.15 K (kcal/mol): -1952.757179771
Atomization free energy at 298.15 K (kcal/mol): -1797.958239579