Molecule SMILES: C(C#N)NCC(=O)C=O
Rotational constants A, B, C (GHz): 5.24319, 0.67346, 0.63036
Dipole moment mu (Debye): 3.7392
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.115
HOMO-LUMO gap (Hartree): 0.1367
Electronic spatial extent r2 (Bohr^2): 1658.2567
Zero-point vibrational energy (Hartree): 0.110118
Internal energy at 0 K (Hartree): -453.952637
Internal energy at 298.15 K (Hartree): -453.94309
Enthalpy at 298.15 K (Hartree): -453.942146
Free energy at 298.15 K (Hartree): -453.988859
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1518.734304831
Atomization energy at 298.15 K (kcal/mol): -1526.074905113
Atomization enthalpy at 298.15 K (kcal/mol): -1534.371829111
Atomization free energy at 298.15 K (kcal/mol): -1418.078723686