Molecule SMILES: O=CCCC1NC1C#N
Rotational constants A, B, C (GHz): 3.57684, 0.71771, 0.63373
Dipole moment mu (Debye): 4.6945
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1680.1556
Zero-point vibrational energy (Hartree): 0.134806
Internal energy at 0 K (Hartree): -417.999936
Internal energy at 298.15 K (Hartree): -417.990669
Enthalpy at 298.15 K (Hartree): -417.989725
Free energy at 298.15 K (Hartree): -418.035683
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1684.748085871
Atomization energy at 298.15 K (kcal/mol): -1694.04212167
Atomization enthalpy at 298.15 K (kcal/mol): -1703.525037678
Atomization free energy at 298.15 K (kcal/mol): -1570.679499851