Molecule SMILES: CCC(C)(C)CCC#C
Rotational constants A, B, C (GHz): 3.49416, 0.70847, 0.68582
Dipole moment mu (Debye): 0.9239
Isotropic polarizability alpha (Bohr^3): 95.52
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1798.881
Zero-point vibrational energy (Hartree): 0.22552
Internal energy at 0 K (Hartree): -352.335916
Internal energy at 298.15 K (Hartree): -352.324306
Enthalpy at 298.15 K (Hartree): -352.323362
Free energy at 298.15 K (Hartree): -352.372831
Heat capacity at 298.15 K (cal/mol K): 43.094
Atomization energy at 0 K (kcal/mol): -2328.4348954
Atomization energy at 298.15 K (kcal/mol): -2343.3689820911
Atomization enthalpy at 298.15 K (kcal/mol): -2357.595866139
Atomization free energy at 298.15 K (kcal/mol): -2162.4876303141