Molecule SMILES: CC#CCN1CC1C
Rotational constants A, B, C (GHz): 3.51589, 1.17062, 1.06351
Dipole moment mu (Debye): 1.6678
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1217.2514
Zero-point vibrational energy (Hartree): 0.163453
Internal energy at 0 K (Hartree): -327.869882
Internal energy at 298.15 K (Hartree): -327.860346
Enthalpy at 298.15 K (Hartree): -327.859402
Free energy at 298.15 K (Hartree): -327.905401
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1791.9234855261
Atomization energy at 298.15 K (kcal/mol): -1802.826454401
Atomization enthalpy at 298.15 K (kcal/mol): -1813.495989928
Atomization free energy at 298.15 K (kcal/mol): -1667.346633792