Molecule SMILES: C(COCC(=O)N)C#N
Rotational constants A, B, C (GHz): 7.48009, 0.52979, 0.50076
Dipole moment mu (Debye): 5.4094
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 2052.9198
Zero-point vibrational energy (Hartree): 0.133704
Internal energy at 0 K (Hartree): -455.176714
Internal energy at 298.15 K (Hartree): -455.166306
Enthalpy at 298.15 K (Hartree): -455.165362
Free energy at 298.15 K (Hartree): -455.214571
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1659.0020191101
Atomization energy at 298.15 K (kcal/mol): -1667.579439631
Atomization enthalpy at 298.15 K (kcal/mol): -1677.062355639
Atomization free energy at 298.15 K (kcal/mol): -1546.001453408