Molecule SMILES: CCC(CO)C#CC#N
Rotational constants A, B, C (GHz): 2.58027, 0.76754, 0.60954
Dipole moment mu (Debye): 4.5927
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1776.6249
Zero-point vibrational energy (Hartree): 0.146017
Internal energy at 0 K (Hartree): -401.938164
Internal energy at 298.15 K (Hartree): -401.927874
Enthalpy at 298.15 K (Hartree): -401.926929
Free energy at 298.15 K (Hartree): -401.974482
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -1794.589771267
Atomization energy at 298.15 K (kcal/mol): -1804.131045612
Atomization enthalpy at 298.15 K (kcal/mol): -1814.206330116
Atomization free energy at 298.15 K (kcal/mol): -1674.5021189191