Molecule SMILES: C(CCO)CC(=O)C#N
Rotational constants A, B, C (GHz): 5.75504, 0.50987, 0.47383
Dipole moment mu (Debye): 3.8543
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 2170.2272
Zero-point vibrational energy (Hartree): 0.144868
Internal energy at 0 K (Hartree): -439.102719
Internal energy at 298.15 K (Hartree): -439.092284
Enthalpy at 298.15 K (Hartree): -439.09134
Free energy at 298.15 K (Hartree): -439.139766
Heat capacity at 298.15 K (cal/mol K): 35.128
Atomization energy at 0 K (kcal/mol): -1761.1736619991
Atomization energy at 298.15 K (kcal/mol): -1770.6233200301
Atomization enthalpy at 298.15 K (kcal/mol): -1780.699232043
Atomization free energy at 298.15 K (kcal/mol): -1641.2874400401