Molecule SMILES: CCCC(CC=O)C#N
Rotational constants A, B, C (GHz): 2.80472, 0.76029, 0.62777
Dipole moment mu (Debye): 3.6424
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1782.9184
Zero-point vibrational energy (Hartree): 0.168357
Internal energy at 0 K (Hartree): -403.181117
Internal energy at 298.15 K (Hartree): -403.170477
Enthalpy at 298.15 K (Hartree): -403.169532
Free energy at 298.15 K (Hartree): -403.218358
Heat capacity at 298.15 K (cal/mol K): 36.303
Atomization energy at 0 K (kcal/mol): -1946.70234543
Atomization energy at 298.15 K (kcal/mol): -1957.8010971131
Atomization enthalpy at 298.15 K (kcal/mol): -1969.062373627
Atomization free energy at 298.15 K (kcal/mol): -1813.8229221171