Molecule SMILES: CC#CC1(C)CN1C
Rotational constants A, B, C (GHz): 3.103, 1.32082, 1.06598
Dipole moment mu (Debye): 1.4471
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1200.4781
Zero-point vibrational energy (Hartree): 0.162647
Internal energy at 0 K (Hartree): -327.879647
Internal energy at 298.15 K (Hartree): -327.869895
Enthalpy at 298.15 K (Hartree): -327.868951
Free energy at 298.15 K (Hartree): -327.914894
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1798.051110911
Atomization energy at 298.15 K (kcal/mol): -1808.8185378421
Atomization enthalpy at 298.15 K (kcal/mol): -1819.488073369
Atomization free energy at 298.15 K (kcal/mol): -1673.3035767291