Molecule SMILES: NC(=O)NCC(O)C#N
Rotational constants A, B, C (GHz): 3.99306, 0.74577, 0.64479
Dipole moment mu (Debye): 4.9569
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1625.4156
Zero-point vibrational energy (Hartree): 0.12359
Internal energy at 0 K (Hartree): -471.246956
Internal energy at 298.15 K (Hartree): -471.237065
Enthalpy at 298.15 K (Hartree): -471.236121
Free energy at 298.15 K (Hartree): -471.283332
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1554.475334944
Atomization energy at 298.15 K (kcal/mol): -1562.487997365
Atomization enthalpy at 298.15 K (kcal/mol): -1571.377917368
Atomization free energy at 298.15 K (kcal/mol): -1446.92280238