Molecule SMILES: CN1CC1CCC#C
Rotational constants A, B, C (GHz): 5.05892, 0.94713, 0.87367
Dipole moment mu (Debye): 0.8122
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1340.4785
Zero-point vibrational energy (Hartree): 0.16353
Internal energy at 0 K (Hartree): -327.859673
Internal energy at 298.15 K (Hartree): -327.850626
Enthalpy at 298.15 K (Hartree): -327.849682
Free energy at 298.15 K (Hartree): -327.893731
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1785.517246145
Atomization energy at 298.15 K (kcal/mol): -1796.727066921
Atomization enthalpy at 298.15 K (kcal/mol): -1807.396602448
Atomization free energy at 298.15 K (kcal/mol): -1660.023603762