Molecule SMILES: CC(C)(CN1CC1)C#C
Rotational constants A, B, C (GHz): 3.02027, 0.96207, 0.92431
Dipole moment mu (Debye): 1.125
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1413.5295
Zero-point vibrational energy (Hartree): 0.191399
Internal energy at 0 K (Hartree): -367.150121
Internal energy at 298.15 K (Hartree): -367.139831
Enthalpy at 298.15 K (Hartree): -367.138887
Free energy at 298.15 K (Hartree): -367.185037
Heat capacity at 298.15 K (cal/mol K): 38.833
Atomization energy at 0 K (kcal/mol): -2063.585309315
Atomization energy at 298.15 K (kcal/mol): -2076.6814221451
Atomization enthalpy at 298.15 K (kcal/mol): -2089.129318178
Atomization free energy at 298.15 K (kcal/mol): -1916.1319894771