Molecule SMILES: CCC(C)(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.83744, 1.09754, 0.96568
Dipole moment mu (Debye): 3.8127
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1310.4657
Zero-point vibrational energy (Hartree): 0.167685
Internal energy at 0 K (Hartree): -403.181521
Internal energy at 298.15 K (Hartree): -403.170898
Enthalpy at 298.15 K (Hartree): -403.169953
Free energy at 298.15 K (Hartree): -403.217245
Heat capacity at 298.15 K (cal/mol K): 38.037
Atomization energy at 0 K (kcal/mol): -1946.955859066
Atomization energy at 298.15 K (kcal/mol): -1958.0652784021
Atomization enthalpy at 298.15 K (kcal/mol): -1969.326554916
Atomization free energy at 298.15 K (kcal/mol): -1813.1245046001