Molecule SMILES: CC1(CC1N1CC1)C#C
Rotational constants A, B, C (GHz): 3.17379, 0.99717, 0.96784
Dipole moment mu (Debye): 1.305
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1345.305
Zero-point vibrational energy (Hartree): 0.168556
Internal energy at 0 K (Hartree): -365.934244
Internal energy at 298.15 K (Hartree): -365.924745
Enthalpy at 298.15 K (Hartree): -365.923801
Free energy at 298.15 K (Hartree): -365.968523
Heat capacity at 298.15 K (cal/mol K): 35.922
Atomization energy at 0 K (kcal/mol): -1928.463168836
Atomization energy at 298.15 K (kcal/mol): -1940.278535797
Atomization enthalpy at 298.15 K (kcal/mol): -1951.54043982
Atomization free energy at 298.15 K (kcal/mol): -1793.9810875371