Molecule SMILES: CCCN(C)CC#N
Rotational constants A, B, C (GHz): 5.91166, 0.83716, 0.78515
Dipole moment mu (Debye): 4.2237
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1481.435
Zero-point vibrational energy (Hartree): 0.175765
Internal energy at 0 K (Hartree): -345.186575
Internal energy at 298.15 K (Hartree): -345.17682
Enthalpy at 298.15 K (Hartree): -345.175876
Free energy at 298.15 K (Hartree): -345.221663
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -1841.704402005
Atomization energy at 298.15 K (kcal/mol): -1853.3578716441
Atomization enthalpy at 298.15 K (kcal/mol): -1864.620403176
Atomization free energy at 298.15 K (kcal/mol): -1709.863506087