Molecule SMILES: CCC(C)CCC#CC
Rotational constants A, B, C (GHz): 4.66788, 0.49574, 0.46581
Dipole moment mu (Debye): 0.1924
Isotropic polarizability alpha (Bohr^3): 99.51
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 2467.1551
Zero-point vibrational energy (Hartree): 0.226073
Internal energy at 0 K (Hartree): -352.349067
Internal energy at 298.15 K (Hartree): -352.336896
Enthalpy at 298.15 K (Hartree): -352.335952
Free energy at 298.15 K (Hartree): -352.388771
Heat capacity at 298.15 K (cal/mol K): 42.203
Atomization energy at 0 K (kcal/mol): -2336.687266259
Atomization energy at 298.15 K (kcal/mol): -2351.2693204011
Atomization enthalpy at 298.15 K (kcal/mol): -2365.496204449
Atomization free energy at 298.15 K (kcal/mol): -2172.4901237741