Molecule SMILES: CC(C)C(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.67377, 1.03626, 0.88713
Dipole moment mu (Debye): 3.7133
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1393.006
Zero-point vibrational energy (Hartree): 0.167948
Internal energy at 0 K (Hartree): -403.181409
Internal energy at 298.15 K (Hartree): -403.170828
Enthalpy at 298.15 K (Hartree): -403.169884
Free energy at 298.15 K (Hartree): -403.217399
Heat capacity at 298.15 K (cal/mol K): 37.556
Atomization energy at 0 K (kcal/mol): -1946.885578058
Atomization energy at 298.15 K (kcal/mol): -1958.0213527721
Atomization enthalpy at 298.15 K (kcal/mol): -1969.283256795
Atomization free energy at 298.15 K (kcal/mol): -1813.2211409861