Molecule SMILES: CNCC(OC=O)C#N
Rotational constants A, B, C (GHz): 2.36, 0.92853, 0.7293
Dipole moment mu (Debye): 5.1592
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1540.084
Zero-point vibrational energy (Hartree): 0.133738
Internal energy at 0 K (Hartree): -455.153459
Internal energy at 298.15 K (Hartree): -455.143281
Enthalpy at 298.15 K (Hartree): -455.142337
Free energy at 298.15 K (Hartree): -455.190621
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1644.409297315
Atomization energy at 298.15 K (kcal/mol): -1653.131044906
Atomization enthalpy at 298.15 K (kcal/mol): -1662.613960914
Atomization free energy at 298.15 K (kcal/mol): -1530.972612858