Molecule SMILES: CCCC(O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.99086, 1.12617, 0.95781
Dipole moment mu (Debye): 3.4187
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1354.2322
Zero-point vibrational energy (Hartree): 0.143498
Internal energy at 0 K (Hartree): -439.102318
Internal energy at 298.15 K (Hartree): -439.09171
Enthalpy at 298.15 K (Hartree): -439.090766
Free energy at 298.15 K (Hartree): -439.13874
Heat capacity at 298.15 K (cal/mol K): 36.46
Atomization energy at 0 K (kcal/mol): -1760.9220308901
Atomization energy at 298.15 K (kcal/mol): -1770.263129864
Atomization enthalpy at 298.15 K (kcal/mol): -1780.339041877
Atomization free energy at 298.15 K (kcal/mol): -1640.643615806