Molecule SMILES: CC1CN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.9677, 2.05384, 1.56639
Dipole moment mu (Debye): 1.5419
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 875.352
Zero-point vibrational energy (Hartree): 0.141694
Internal energy at 0 K (Hartree): -326.643824
Internal energy at 298.15 K (Hartree): -326.636202
Enthalpy at 298.15 K (Hartree): -326.635258
Free energy at 298.15 K (Hartree): -326.675308
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1650.412675918
Atomization energy at 298.15 K (kcal/mol): -1660.7395915311
Atomization enthalpy at 298.15 K (kcal/mol): -1670.223135048
Atomization free energy at 298.15 K (kcal/mol): -1536.674787141