Molecule SMILES: CC(C)(C)N1CC1C#C
Rotational constants A, B, C (GHz): 2.51462, 1.27766, 1.09945
Dipole moment mu (Debye): 0.7457
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1241.2582
Zero-point vibrational energy (Hartree): 0.190451
Internal energy at 0 K (Hartree): -367.152347
Internal energy at 298.15 K (Hartree): -367.14202
Enthalpy at 298.15 K (Hartree): -367.141076
Free energy at 298.15 K (Hartree): -367.186693
Heat capacity at 298.15 K (cal/mol K): 39.814
Atomization energy at 0 K (kcal/mol): -2064.982144349
Atomization energy at 298.15 K (kcal/mol): -2078.0550393461
Atomization enthalpy at 298.15 K (kcal/mol): -2090.502935379
Atomization free energy at 298.15 K (kcal/mol): -1917.171144381