Molecule SMILES: CN(C)CCC#N
Rotational constants A, B, C (GHz): 7.08814, 1.17517, 1.06631
Dipole moment mu (Debye): 4.1615
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1089.5602
Zero-point vibrational energy (Hartree): 0.147662
Internal energy at 0 K (Hartree): -305.900638
Internal energy at 298.15 K (Hartree): -305.892269
Enthalpy at 298.15 K (Hartree): -305.891325
Free energy at 298.15 K (Hartree): -305.933679
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1566.467031934
Atomization energy at 298.15 K (kcal/mol): -1576.323943306
Atomization enthalpy at 298.15 K (kcal/mol): -1585.808114332
Atomization free energy at 298.15 K (kcal/mol): -1455.83970527