Molecule SMILES: OCC(NCC=O)C#N
Rotational constants A, B, C (GHz): 2.94763, 0.77674, 0.67167
Dipole moment mu (Debye): 2.6719
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1618.9444
Zero-point vibrational energy (Hartree): 0.133713
Internal energy at 0 K (Hartree): -455.138178
Internal energy at 298.15 K (Hartree): -455.128108
Enthalpy at 298.15 K (Hartree): -455.127164
Free energy at 298.15 K (Hartree): -455.174825
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1634.820332286
Atomization energy at 298.15 K (kcal/mol): -1643.609850849
Atomization enthalpy at 298.15 K (kcal/mol): -1653.092766857
Atomization free energy at 298.15 K (kcal/mol): -1521.060480694