Molecule SMILES: CCCC(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.61747, 0.75835, 0.67691
Dipole moment mu (Debye): 3.8189
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1693.1435
Zero-point vibrational energy (Hartree): 0.168106
Internal energy at 0 K (Hartree): -403.182103
Internal energy at 298.15 K (Hartree): -403.171382
Enthalpy at 298.15 K (Hartree): -403.170438
Free energy at 298.15 K (Hartree): -403.219042
Heat capacity at 298.15 K (cal/mol K): 37.032
Atomization energy at 0 K (kcal/mol): -1947.3210693041
Atomization energy at 298.15 K (kcal/mol): -1958.3689927581
Atomization enthalpy at 298.15 K (kcal/mol): -1969.630896781
Atomization free energy at 298.15 K (kcal/mol): -1814.2521382731