Molecule SMILES: CCNC(CC)C#N
Rotational constants A, B, C (GHz): 2.16234, 1.44436, 0.91544
Dipole moment mu (Debye): 4.4247
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1309.618
Zero-point vibrational energy (Hartree): 0.176085
Internal energy at 0 K (Hartree): -345.196222
Internal energy at 298.15 K (Hartree): -345.186358
Enthalpy at 298.15 K (Hartree): -345.185414
Free energy at 298.15 K (Hartree): -345.23144
Heat capacity at 298.15 K (cal/mol K): 34.51
Atomization energy at 0 K (kcal/mol): -1847.757981328
Atomization energy at 298.15 K (kcal/mol): -1859.343052486
Atomization enthalpy at 298.15 K (kcal/mol): -1870.605584018
Atomization free energy at 298.15 K (kcal/mol): -1715.99866158