Molecule SMILES: C#CC1N2CC2C11CC1
Rotational constants A, B, C (GHz): 2.29874, 1.75034, 1.22257
Dipole moment mu (Debye): 1.7038
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1063.3662
Zero-point vibrational energy (Hartree): 0.146877
Internal energy at 0 K (Hartree): -364.710258
Internal energy at 298.15 K (Hartree): -364.702215
Enthalpy at 298.15 K (Hartree): -364.701271
Free energy at 298.15 K (Hartree): -364.742617
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1788.252557876
Atomization energy at 298.15 K (kcal/mol): -1799.2044724531
Atomization enthalpy at 298.15 K (kcal/mol): -1809.280384466
Atomization free energy at 298.15 K (kcal/mol): -1665.936621069