Molecule SMILES: CCCC(O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.37413, 0.95911, 0.72915
Dipole moment mu (Debye): 2.0016
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1544.9024
Zero-point vibrational energy (Hartree): 0.144654
Internal energy at 0 K (Hartree): -439.108967
Internal energy at 298.15 K (Hartree): -439.098712
Enthalpy at 298.15 K (Hartree): -439.097768
Free energy at 298.15 K (Hartree): -439.14519
Heat capacity at 298.15 K (cal/mol K): 35.487
Atomization energy at 0 K (kcal/mol): -1765.0943382311
Atomization energy at 298.15 K (kcal/mol): -1774.656947882
Atomization enthalpy at 298.15 K (kcal/mol): -1784.732859895
Atomization free energy at 298.15 K (kcal/mol): -1644.691048856