Molecule SMILES: C#CC1CCC1N1CC1
Rotational constants A, B, C (GHz): 2.16144, 1.58491, 1.00596
Dipole moment mu (Debye): 1.2996
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1216.6661
Zero-point vibrational energy (Hartree): 0.170179
Internal energy at 0 K (Hartree): -365.932326
Internal energy at 298.15 K (Hartree): -365.923488
Enthalpy at 298.15 K (Hartree): -365.922544
Free energy at 298.15 K (Hartree): -365.966038
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1927.259606574
Atomization energy at 298.15 K (kcal/mol): -1939.4897569841
Atomization enthalpy at 298.15 K (kcal/mol): -1950.751661007
Atomization free energy at 298.15 K (kcal/mol): -1792.4217276721