Molecule SMILES: OCC(=O)C1NC1C#N
Rotational constants A, B, C (GHz): 2.39486, 1.20607, 0.99287
Dipole moment mu (Debye): 5.6985
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1203.599
Zero-point vibrational energy (Hartree): 0.111233
Internal energy at 0 K (Hartree): -453.931666
Internal energy at 298.15 K (Hartree): -453.922836
Enthalpy at 298.15 K (Hartree): -453.921892
Free energy at 298.15 K (Hartree): -453.966071
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1505.5748135921
Atomization energy at 298.15 K (kcal/mol): -1513.365337827
Atomization enthalpy at 298.15 K (kcal/mol): -1521.662261825
Atomization free energy at 298.15 K (kcal/mol): -1403.779048594