Molecule SMILES: CCCC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.63421, 0.91157, 0.7222
Dipole moment mu (Debye): 3.918
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1569.8817
Zero-point vibrational energy (Hartree): 0.144654
Internal energy at 0 K (Hartree): -439.115955
Internal energy at 298.15 K (Hartree): -439.105744
Enthalpy at 298.15 K (Hartree): -439.1048
Free energy at 298.15 K (Hartree): -439.152763
Heat capacity at 298.15 K (cal/mol K): 35.264
Atomization energy at 0 K (kcal/mol): -1769.4793711231
Atomization energy at 298.15 K (kcal/mol): -1779.06959117
Atomization enthalpy at 298.15 K (kcal/mol): -1789.1455031831
Atomization free energy at 298.15 K (kcal/mol): -1649.443174513