Molecule SMILES: NC(=O)C(N)(CO)C#C
Rotational constants A, B, C (GHz): 1.86493, 1.5697, 1.22908
Dipole moment mu (Debye): 2.6197
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1109.8397
Zero-point vibrational energy (Hartree): 0.134728
Internal energy at 0 K (Hartree): -455.132593
Internal energy at 298.15 K (Hartree): -455.122816
Enthalpy at 298.15 K (Hartree): -455.121871
Free energy at 298.15 K (Hartree): -455.166898
Heat capacity at 298.15 K (cal/mol K): 36.624
Atomization energy at 0 K (kcal/mol): -1631.315694521
Atomization energy at 298.15 K (kcal/mol): -1640.289073221
Atomization enthalpy at 298.15 K (kcal/mol): -1649.77136172
Atomization free energy at 298.15 K (kcal/mol): -1516.086216851