Molecule SMILES: CCCNC(C)C#N
Rotational constants A, B, C (GHz): 4.9091, 0.81744, 0.73104
Dipole moment mu (Debye): 4.4692
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1569.9113
Zero-point vibrational energy (Hartree): 0.176047
Internal energy at 0 K (Hartree): -345.195347
Internal energy at 298.15 K (Hartree): -345.185465
Enthalpy at 298.15 K (Hartree): -345.184521
Free energy at 298.15 K (Hartree): -345.230665
Heat capacity at 298.15 K (cal/mol K): 34.572
Atomization energy at 0 K (kcal/mol): -1847.208910953
Atomization energy at 298.15 K (kcal/mol): -1858.7826869491
Atomization enthalpy at 298.15 K (kcal/mol): -1870.045218481
Atomization free energy at 298.15 K (kcal/mol): -1715.512342105