Molecule SMILES: CC(C)C#CCC1CN1
Rotational constants A, B, C (GHz): 4.42894, 0.56939, 0.55051
Dipole moment mu (Debye): 1.5181
Isotropic polarizability alpha (Bohr^3): 92.75
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 2130.2704
Zero-point vibrational energy (Hartree): 0.192938
Internal energy at 0 K (Hartree): -367.1659
Internal energy at 298.15 K (Hartree): -367.155279
Enthalpy at 298.15 K (Hartree): -367.154335
Free energy at 298.15 K (Hartree): -367.204102
Heat capacity at 298.15 K (cal/mol K): 37.766
Atomization energy at 0 K (kcal/mol): -2073.4867738261
Atomization energy at 298.15 K (kcal/mol): -2086.3751811771
Atomization enthalpy at 298.15 K (kcal/mol): -2098.82307721
Atomization free energy at 298.15 K (kcal/mol): -1928.0954485621