Molecule SMILES: N=C1CCCC(O1)C#N
Rotational constants A, B, C (GHz): 2.48902, 1.43483, 1.23941
Dipole moment mu (Debye): 3.6358
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1074.8141
Zero-point vibrational energy (Hartree): 0.137871
Internal energy at 0 K (Hartree): -418.037704
Internal energy at 298.15 K (Hartree): -418.029572
Enthalpy at 298.15 K (Hartree): -418.028628
Free energy at 298.15 K (Hartree): -418.071005
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1708.4478457831
Atomization energy at 298.15 K (kcal/mol): -1718.454104297
Atomization enthalpy at 298.15 K (kcal/mol): -1727.937020305
Atomization free energy at 298.15 K (kcal/mol): -1592.844372749