Molecule SMILES: CN1C2CC1C2(C)C#C
Rotational constants A, B, C (GHz): 3.12636, 1.41499, 1.10788
Dipole moment mu (Debye): 0.8091
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1144.6526
Zero-point vibrational energy (Hartree): 0.168515
Internal energy at 0 K (Hartree): -365.885794
Internal energy at 298.15 K (Hartree): -365.876606
Enthalpy at 298.15 K (Hartree): -365.875662
Free energy at 298.15 K (Hartree): -365.91974
Heat capacity at 298.15 K (cal/mol K): 35.418
Atomization energy at 0 K (kcal/mol): -1898.060357786
Atomization energy at 298.15 K (kcal/mol): -1910.070880046
Atomization enthalpy at 298.15 K (kcal/mol): -1921.332784069
Atomization free energy at 298.15 K (kcal/mol): -1763.36931599