Molecule SMILES: CCC(C)N1CC1C#C
Rotational constants A, B, C (GHz): 2.52166, 1.1213, 0.93895
Dipole moment mu (Debye): 0.7993
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1374.5326
Zero-point vibrational energy (Hartree): 0.19145
Internal energy at 0 K (Hartree): -367.154905
Internal energy at 298.15 K (Hartree): -367.144596
Enthalpy at 298.15 K (Hartree): -367.143652
Free energy at 298.15 K (Hartree): -367.189967
Heat capacity at 298.15 K (cal/mol K): 38.618
Atomization energy at 0 K (kcal/mol): -2066.587312371
Atomization energy at 298.15 K (kcal/mol): -2079.67150253
Atomization enthalpy at 298.15 K (kcal/mol): -2092.119398563
Atomization free energy at 298.15 K (kcal/mol): -1919.2256088471