Molecule SMILES: NC(=O)CCC(O)C#N
Rotational constants A, B, C (GHz): 3.94458, 0.68376, 0.64145
Dipole moment mu (Debye): 5.6835
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1696.8171
Zero-point vibrational energy (Hartree): 0.134268
Internal energy at 0 K (Hartree): -455.188225
Internal energy at 298.15 K (Hartree): -455.177976
Enthalpy at 298.15 K (Hartree): -455.177032
Free energy at 298.15 K (Hartree): -455.224989
Heat capacity at 298.15 K (cal/mol K): 35.35
Atomization energy at 0 K (kcal/mol): -1666.225275209
Atomization energy at 298.15 K (kcal/mol): -1674.902469661
Atomization enthalpy at 298.15 K (kcal/mol): -1684.385385669
Atomization free energy at 298.15 K (kcal/mol): -1552.53884217