Molecule SMILES: O=CCCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.90301, 0.87855, 0.73693
Dipole moment mu (Debye): 3.7844
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1497.8624
Zero-point vibrational energy (Hartree): 0.134505
Internal energy at 0 K (Hartree): -417.998037
Internal energy at 298.15 K (Hartree): -417.98876
Enthalpy at 298.15 K (Hartree): -417.987815
Free energy at 298.15 K (Hartree): -418.033509
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1683.5564462801
Atomization energy at 298.15 K (kcal/mol): -1692.8442069891
Atomization enthalpy at 298.15 K (kcal/mol): -1702.326495488
Atomization free energy at 298.15 K (kcal/mol): -1569.3152952851