Molecule SMILES: CCC(O)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.47225, 1.09474, 0.96169
Dipole moment mu (Debye): 5.636
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1351.9559
Zero-point vibrational energy (Hartree): 0.180047
Internal energy at 0 K (Hartree): -420.414513
Internal energy at 298.15 K (Hartree): -420.403458
Enthalpy at 298.15 K (Hartree): -420.402514
Free energy at 298.15 K (Hartree): -420.450231
Heat capacity at 298.15 K (cal/mol K): 40.313
Atomization energy at 0 K (kcal/mol): -1944.2136447361
Atomization energy at 298.15 K (kcal/mol): -1955.939905419
Atomization enthalpy at 298.15 K (kcal/mol): -1967.794805447
Atomization free energy at 298.15 K (kcal/mol): -1803.384937411