Molecule SMILES: CCC(C)(CC=O)C#N
Rotational constants A, B, C (GHz): 2.52437, 1.045, 0.89425
Dipole moment mu (Debye): 3.6319
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1385.1498
Zero-point vibrational energy (Hartree): 0.167609
Internal energy at 0 K (Hartree): -403.180955
Internal energy at 298.15 K (Hartree): -403.170308
Enthalpy at 298.15 K (Hartree): -403.169364
Free energy at 298.15 K (Hartree): -403.217118
Heat capacity at 298.15 K (cal/mol K): 37.43
Atomization energy at 0 K (kcal/mol): -1946.600688972
Atomization energy at 298.15 K (kcal/mol): -1957.6950480921
Atomization enthalpy at 298.15 K (kcal/mol): -1968.956952115
Atomization free energy at 298.15 K (kcal/mol): -1813.0448109571