Molecule SMILES: NC(CCCCO)C#N
Rotational constants A, B, C (GHz): 4.75012, 0.50571, 0.47041
Dipole moment mu (Debye): 5.605
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 2248.3738
Zero-point vibrational energy (Hartree): 0.181642
Internal energy at 0 K (Hartree): -420.40842
Internal energy at 298.15 K (Hartree): -420.397443
Enthalpy at 298.15 K (Hartree): -420.396498
Free energy at 298.15 K (Hartree): -420.445631
Heat capacity at 298.15 K (cal/mol K): 38.245
Atomization energy at 0 K (kcal/mol): -1940.390232399
Atomization energy at 298.15 K (kcal/mol): -1952.1654387841
Atomization enthalpy at 298.15 K (kcal/mol): -1964.019711303
Atomization free energy at 298.15 K (kcal/mol): -1800.498396011