Molecule SMILES: CNC(=O)NC(C)C#C
Rotational constants A, B, C (GHz): 3.80731, 0.79723, 0.72048
Dipole moment mu (Debye): 3.2971
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1613.9559
Zero-point vibrational energy (Hartree): 0.156675
Internal energy at 0 K (Hartree): -419.212392
Internal energy at 298.15 K (Hartree): -419.201447
Enthalpy at 298.15 K (Hartree): -419.200503
Free energy at 298.15 K (Hartree): -419.249405
Heat capacity at 298.15 K (cal/mol K): 38.139
Atomization energy at 0 K (kcal/mol): -1817.723518061
Atomization energy at 298.15 K (kcal/mol): -1827.741699246
Atomization enthalpy at 298.15 K (kcal/mol): -1838.410607264
Atomization free energy at 298.15 K (kcal/mol): -1691.078396663