Molecule SMILES: CC(O)CC(N)C#N
Rotational constants A, B, C (GHz): 4.11405, 1.09861, 0.91015
Dipole moment mu (Debye): 1.567
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1247.6825
Zero-point vibrational energy (Hartree): 0.153664
Internal energy at 0 K (Hartree): -381.134202
Internal energy at 298.15 K (Hartree): -381.125121
Enthalpy at 298.15 K (Hartree): -381.124177
Free energy at 298.15 K (Hartree): -381.167927
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1672.5066402991
Atomization energy at 298.15 K (kcal/mol): -1682.805318007
Atomization enthalpy at 298.15 K (kcal/mol): -1692.881857529
Atomization free energy at 298.15 K (kcal/mol): -1552.925387714