Molecule SMILES: CC1C2CC1(C#C)N2C
Rotational constants A, B, C (GHz): 1.9541, 1.80678, 1.12524
Dipole moment mu (Debye): 1.0864
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1165.4446
Zero-point vibrational energy (Hartree): 0.169057
Internal energy at 0 K (Hartree): -365.902762
Internal energy at 298.15 K (Hartree): -365.893705
Enthalpy at 298.15 K (Hartree): -365.892761
Free energy at 298.15 K (Hartree): -365.935986
Heat capacity at 298.15 K (cal/mol K): 35.238
Atomization energy at 0 K (kcal/mol): -1908.7079304981
Atomization energy at 298.15 K (kcal/mol): -1920.8006564371
Atomization enthalpy at 298.15 K (kcal/mol): -1932.06256046
Atomization free energy at 298.15 K (kcal/mol): -1773.5638272041