Molecule SMILES: CCC(C=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.18468, 1.1892, 0.8205
Dipole moment mu (Debye): 5.2996
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1416.2912
Zero-point vibrational energy (Hartree): 0.167841
Internal energy at 0 K (Hartree): -403.179131
Internal energy at 298.15 K (Hartree): -403.16839
Enthalpy at 298.15 K (Hartree): -403.167445
Free energy at 298.15 K (Hartree): -403.215972
Heat capacity at 298.15 K (cal/mol K): 37.12
Atomization energy at 0 K (kcal/mol): -1945.4561125561
Atomization energy at 298.15 K (kcal/mol): -1956.49148583
Atomization enthalpy at 298.15 K (kcal/mol): -1967.752762344
Atomization free energy at 298.15 K (kcal/mol): -1812.3256856431