Molecule SMILES: CC#CC(C)(C)N1CC1
Rotational constants A, B, C (GHz): 2.0556, 1.19943, 0.98
Dipole moment mu (Debye): 1.5448
Isotropic polarizability alpha (Bohr^3): 91.32
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1389.6577
Zero-point vibrational energy (Hartree): 0.190927
Internal energy at 0 K (Hartree): -367.164998
Internal energy at 298.15 K (Hartree): -367.154093
Enthalpy at 298.15 K (Hartree): -367.153149
Free energy at 298.15 K (Hartree): -367.202019
Heat capacity at 298.15 K (cal/mol K): 39.269
Atomization energy at 0 K (kcal/mol): -2072.9207607081
Atomization energy at 298.15 K (kcal/mol): -2085.6309555031
Atomization enthalpy at 298.15 K (kcal/mol): -2098.078851536
Atomization free energy at 298.15 K (kcal/mol): -1926.7883473151