Molecule SMILES: CCC(C)(CC)C#CC
Rotational constants A, B, C (GHz): 2.10251, 0.95444, 0.84745
Dipole moment mu (Debye): 0.2113
Isotropic polarizability alpha (Bohr^3): 98.03
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1618.398
Zero-point vibrational energy (Hartree): 0.225411
Internal energy at 0 K (Hartree): -352.348497
Internal energy at 298.15 K (Hartree): -352.336297
Enthalpy at 298.15 K (Hartree): -352.335353
Free energy at 298.15 K (Hartree): -352.386977
Heat capacity at 298.15 K (cal/mol K): 43.39
Atomization energy at 0 K (kcal/mol): -2336.3295861291
Atomization energy at 298.15 K (kcal/mol): -2350.8934425101
Atomization enthalpy at 298.15 K (kcal/mol): -2365.120326558
Atomization free energy at 298.15 K (kcal/mol): -2171.3643726281