Molecule SMILES: COC(=O)NCCC#N
Rotational constants A, B, C (GHz): 6.18505, 0.63725, 0.60522
Dipole moment mu (Debye): 5.2865
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1777.6531
Zero-point vibrational energy (Hartree): 0.134938
Internal energy at 0 K (Hartree): -455.201939
Internal energy at 298.15 K (Hartree): -455.191737
Enthalpy at 298.15 K (Hartree): -455.190792
Free energy at 298.15 K (Hartree): -455.238853
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1674.830933635
Atomization energy at 298.15 K (kcal/mol): -1683.53762101
Atomization enthalpy at 298.15 K (kcal/mol): -1693.019909509
Atomization free energy at 298.15 K (kcal/mol): -1561.238626946