Molecule SMILES: CCC(C)(CC)CC#C
Rotational constants A, B, C (GHz): 2.34138, 1.0906, 0.92006
Dipole moment mu (Debye): 0.6338
Isotropic polarizability alpha (Bohr^3): 94.12
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1445.2653
Zero-point vibrational energy (Hartree): 0.225714
Internal energy at 0 K (Hartree): -352.336462
Internal energy at 298.15 K (Hartree): -352.325009
Enthalpy at 298.15 K (Hartree): -352.324065
Free energy at 298.15 K (Hartree): -352.372545
Heat capacity at 298.15 K (cal/mol K): 43.041
Atomization energy at 0 K (kcal/mol): -2328.777515314
Atomization energy at 298.15 K (kcal/mol): -2343.8101209181
Atomization enthalpy at 298.15 K (kcal/mol): -2358.037004966
Atomization free energy at 298.15 K (kcal/mol): -2162.3081627401