Molecule SMILES: CCCC(OC=N)C#N
Rotational constants A, B, C (GHz): 1.92576, 1.00681, 0.68863
Dipole moment mu (Debye): 3.6155
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1637.4591
Zero-point vibrational energy (Hartree): 0.157241
Internal energy at 0 K (Hartree): -419.219124
Internal energy at 298.15 K (Hartree): -419.20872
Enthalpy at 298.15 K (Hartree): -419.207776
Free energy at 298.15 K (Hartree): -419.256013
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -1821.9479086491
Atomization energy at 298.15 K (kcal/mol): -1832.3055722031
Atomization enthalpy at 298.15 K (kcal/mol): -1842.9744802211
Atomization free energy at 298.15 K (kcal/mol): -1695.224976135