Molecule SMILES: CCCC#N
Rotational constants A, B, C (GHz): 23.89209, 2.25168, 2.1394
Dipole moment mu (Debye): 4.0641
Isotropic polarizability alpha (Bohr^3): 46.62
HOMO energy (Hartree): -0.3185
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.355
Electronic spatial extent r2 (Bohr^2): 569.5065
Zero-point vibrational energy (Hartree): 0.102603
Internal energy at 0 K (Hartree): -211.295163
Internal energy at 298.15 K (Hartree): -211.289209
Enthalpy at 298.15 K (Hartree): -211.288265
Free energy at 298.15 K (Hartree): -211.324151
Heat capacity at 298.15 K (cal/mol K): 19.863
Atomization energy at 0 K (kcal/mol): -1143.511533227
Atomization energy at 298.15 K (kcal/mol): -1150.440487605
Atomization enthalpy at 298.15 K (kcal/mol): -1156.960933624
Atomization free energy at 298.15 K (kcal/mol): -1068.959698973