Molecule SMILES: CC#CC(C)CC(C)C
Rotational constants A, B, C (GHz): 2.98156, 0.65412, 0.60575
Dipole moment mu (Debye): 0.0694
Isotropic polarizability alpha (Bohr^3): 99.05
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 2030.0529
Zero-point vibrational energy (Hartree): 0.225679
Internal energy at 0 K (Hartree): -352.350002
Internal energy at 298.15 K (Hartree): -352.337847
Enthalpy at 298.15 K (Hartree): -352.336903
Free energy at 298.15 K (Hartree): -352.389283
Heat capacity at 298.15 K (cal/mol K): 42.816
Atomization energy at 0 K (kcal/mol): -2337.2739871741
Atomization energy at 298.15 K (kcal/mol): -2351.8660814601
Atomization enthalpy at 298.15 K (kcal/mol): -2366.092965508
Atomization free energy at 298.15 K (kcal/mol): -2172.811408382