Molecule SMILES: CCCC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.07745, 1.12512, 0.76428
Dipole moment mu (Debye): 4.2867
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1523.4261
Zero-point vibrational energy (Hartree): 0.181519
Internal energy at 0 K (Hartree): -383.255489
Internal energy at 298.15 K (Hartree): -383.245483
Enthalpy at 298.15 K (Hartree): -383.244539
Free energy at 298.15 K (Hartree): -383.291071
Heat capacity at 298.15 K (cal/mol K): 35.921
Atomization energy at 0 K (kcal/mol): -1981.100506283
Atomization energy at 298.15 K (kcal/mol): -1993.485651416
Atomization enthalpy at 298.15 K (kcal/mol): -2005.340551444
Atomization free energy at 298.15 K (kcal/mol): -1840.4424814061