Molecule SMILES: CC1(C)CN2CC12C#C
Rotational constants A, B, C (GHz): 2.23894, 1.61165, 1.26705
Dipole moment mu (Debye): 1.7377
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1107.9556
Zero-point vibrational energy (Hartree): 0.168904
Internal energy at 0 K (Hartree): -365.941103
Internal energy at 298.15 K (Hartree): -365.931966
Enthalpy at 298.15 K (Hartree): -365.931022
Free energy at 298.15 K (Hartree): -365.974157
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -1932.767253067
Atomization energy at 298.15 K (kcal/mol): -1944.809778286
Atomization enthalpy at 298.15 K (kcal/mol): -1956.071682309
Atomization free energy at 298.15 K (kcal/mol): -1797.516473243