Molecule SMILES: CC#CCC(C)C(C)C
Rotational constants A, B, C (GHz): 3.53206, 0.66019, 0.58976
Dipole moment mu (Debye): 0.0947
Isotropic polarizability alpha (Bohr^3): 98.88
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 2015.3875
Zero-point vibrational energy (Hartree): 0.22577
Internal energy at 0 K (Hartree): -352.348563
Internal energy at 298.15 K (Hartree): -352.336495
Enthalpy at 298.15 K (Hartree): -352.335551
Free energy at 298.15 K (Hartree): -352.387421
Heat capacity at 298.15 K (cal/mol K): 42.745
Atomization energy at 0 K (kcal/mol): -2336.3710017231
Atomization energy at 298.15 K (kcal/mol): -2351.0176892921
Atomization enthalpy at 298.15 K (kcal/mol): -2365.24457334
Atomization free energy at 298.15 K (kcal/mol): -2171.6429866241