Molecule SMILES: CCC(C#CC)C(C)C
Rotational constants A, B, C (GHz): 1.76686, 1.0775, 0.70703
Dipole moment mu (Debye): 0.2648
Isotropic polarizability alpha (Bohr^3): 98.53
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1727.3174
Zero-point vibrational energy (Hartree): 0.225621
Internal energy at 0 K (Hartree): -352.350371
Internal energy at 298.15 K (Hartree): -352.338168
Enthalpy at 298.15 K (Hartree): -352.337224
Free energy at 298.15 K (Hartree): -352.389964
Heat capacity at 298.15 K (cal/mol K): 42.874
Atomization energy at 0 K (kcal/mol): -2337.505537995
Atomization energy at 298.15 K (kcal/mol): -2352.0675118491
Atomization enthalpy at 298.15 K (kcal/mol): -2366.294395897
Atomization free energy at 298.15 K (kcal/mol): -2173.2387420111