Molecule SMILES: CCOC(=O)NCC#N
Rotational constants A, B, C (GHz): 4.32856, 0.68249, 0.64659
Dipole moment mu (Debye): 3.9202
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1743.3065
Zero-point vibrational energy (Hartree): 0.13473
Internal energy at 0 K (Hartree): -455.200896
Internal energy at 298.15 K (Hartree): -455.190871
Enthalpy at 298.15 K (Hartree): -455.189927
Free energy at 298.15 K (Hartree): -455.238073
Heat capacity at 298.15 K (cal/mol K): 33.717
Atomization energy at 0 K (kcal/mol): -1674.176441748
Atomization energy at 298.15 K (kcal/mol): -1682.994198216
Atomization enthalpy at 298.15 K (kcal/mol): -1692.477114224
Atomization free energy at 298.15 K (kcal/mol): -1560.749169926