Molecule SMILES: OCC(C=O)C#N
Rotational constants A, B, C (GHz): 3.17993, 2.29656, 1.40907
Dipole moment mu (Debye): 1.2156
Isotropic polarizability alpha (Bohr^3): 51.11
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 794.6414
Zero-point vibrational energy (Hartree): 0.088166
Internal energy at 0 K (Hartree): -360.523204
Internal energy at 298.15 K (Hartree): -360.515602
Enthalpy at 298.15 K (Hartree): -360.514657
Free energy at 298.15 K (Hartree): -360.555659
Heat capacity at 298.15 K (cal/mol K): 25.15
Atomization energy at 0 K (kcal/mol): -1205.9041255881
Atomization energy at 298.15 K (kcal/mol): -1211.7989451341
Atomization enthalpy at 298.15 K (kcal/mol): -1218.317508626
Atomization free energy at 298.15 K (kcal/mol): -1128.132542655