Molecule SMILES: CC1CC2(C1)NC2C#C
Rotational constants A, B, C (GHz): 2.70585, 1.19419, 0.97472
Dipole moment mu (Debye): 1.8562
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1286.5681
Zero-point vibrational energy (Hartree): 0.169569
Internal energy at 0 K (Hartree): -365.944847
Internal energy at 298.15 K (Hartree): -365.935747
Enthalpy at 298.15 K (Hartree): -365.934803
Free energy at 298.15 K (Hartree): -365.978825
Heat capacity at 298.15 K (cal/mol K): 35.002
Atomization energy at 0 K (kcal/mol): -1935.116646763
Atomization energy at 298.15 K (kcal/mol): -1947.1823898151
Atomization enthalpy at 298.15 K (kcal/mol): -1958.444293838
Atomization free energy at 298.15 K (kcal/mol): -1800.445685255