Molecule SMILES: NC(=O)C1NC1C#C
Rotational constants A, B, C (GHz): 3.09916, 1.66784, 1.40195
Dipole moment mu (Debye): 3.0916
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 911.1242
Zero-point vibrational energy (Hartree): 0.106391
Internal energy at 0 K (Hartree): -378.691052
Internal energy at 298.15 K (Hartree): -378.683022
Enthalpy at 298.15 K (Hartree): -378.682078
Free energy at 298.15 K (Hartree): -378.72364
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1395.111266777
Atomization energy at 298.15 K (kcal/mol): -1402.515245468
Atomization enthalpy at 298.15 K (kcal/mol): -1410.21980097
Atomization free energy at 298.15 K (kcal/mol): -1301.558460003