Molecule SMILES: OCC(CC=O)CC#N
Rotational constants A, B, C (GHz): 3.49176, 0.83311, 0.70948
Dipole moment mu (Debye): 3.3961
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1520.6985
Zero-point vibrational energy (Hartree): 0.145324
Internal energy at 0 K (Hartree): -439.103882
Internal energy at 298.15 K (Hartree): -439.09381
Enthalpy at 298.15 K (Hartree): -439.092866
Free energy at 298.15 K (Hartree): -439.13999
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -1761.9034549661
Atomization energy at 298.15 K (kcal/mol): -1771.5808987641
Atomization enthalpy at 298.15 K (kcal/mol): -1781.656810777
Atomization free energy at 298.15 K (kcal/mol): -1641.4280020561