Molecule SMILES: CCC(C)(C)C#C
Rotational constants A, B, C (GHz): 3.78827, 1.79974, 1.69061
Dipole moment mu (Debye): 0.6494
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 877.146
Zero-point vibrational energy (Hartree): 0.168729
Internal energy at 0 K (Hartree): -273.761967
Internal energy at 298.15 K (Hartree): -273.753003
Enthalpy at 298.15 K (Hartree): -273.752059
Free energy at 298.15 K (Hartree): -273.794445
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1776.658074083
Atomization energy at 298.15 K (kcal/mol): -1787.919978106
Atomization enthalpy at 298.15 K (kcal/mol): -1798.590141142
Atomization free energy at 298.15 K (kcal/mol): -1652.922711918