Molecule SMILES: NC(=O)C1NC1CC#C
Rotational constants A, B, C (GHz): 4.24581, 0.85163, 0.7804
Dipole moment mu (Debye): 4.9725
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1452.1865
Zero-point vibrational energy (Hartree): 0.134485
Internal energy at 0 K (Hartree): -417.976548
Internal energy at 298.15 K (Hartree): -417.96697
Enthalpy at 298.15 K (Hartree): -417.966026
Free energy at 298.15 K (Hartree): -418.01173
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1670.071905379
Atomization energy at 298.15 K (kcal/mol): -1679.170785879
Atomization enthalpy at 298.15 K (kcal/mol): -1688.653701887
Atomization free energy at 298.15 K (kcal/mol): -1555.648776774