Molecule SMILES: CCC1CN1CCC#N
Rotational constants A, B, C (GHz): 4.12435, 0.6479, 0.59248
Dipole moment mu (Debye): 4.2842
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1889.396
Zero-point vibrational energy (Hartree): 0.181694
Internal energy at 0 K (Hartree): -383.26053
Internal energy at 298.15 K (Hartree): -383.250442
Enthalpy at 298.15 K (Hartree): -383.249498
Free energy at 298.15 K (Hartree): -383.29672
Heat capacity at 298.15 K (cal/mol K): 35.822
Atomization energy at 0 K (kcal/mol): -1984.2637791521
Atomization energy at 298.15 K (kcal/mol): -1996.5974685471
Atomization enthalpy at 298.15 K (kcal/mol): -2008.452368575
Atomization free energy at 298.15 K (kcal/mol): -1843.987279747