Molecule SMILES: CN(CCC#N)CCO
Rotational constants A, B, C (GHz): 2.58224, 0.78198, 0.67927
Dipole moment mu (Debye): 3.6938
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1693.3574
Zero-point vibrational energy (Hartree): 0.181787
Internal energy at 0 K (Hartree): -420.401448
Internal energy at 298.15 K (Hartree): -420.39101
Enthalpy at 298.15 K (Hartree): -420.390065
Free energy at 298.15 K (Hartree): -420.43812
Heat capacity at 298.15 K (cal/mol K): 36.917
Atomization energy at 0 K (kcal/mol): -1936.0152396511
Atomization energy at 298.15 K (kcal/mol): -1948.128673387
Atomization enthalpy at 298.15 K (kcal/mol): -1959.982945906
Atomization free energy at 298.15 K (kcal/mol): -1795.785175912