Molecule SMILES: CC(C)C(C)C#C
Rotational constants A, B, C (GHz): 3.57995, 2.03672, 1.38685
Dipole moment mu (Debye): 0.6217
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 918.1293
Zero-point vibrational energy (Hartree): 0.168953
Internal energy at 0 K (Hartree): -273.762938
Internal energy at 298.15 K (Hartree): -273.754018
Enthalpy at 298.15 K (Hartree): -273.753074
Free energy at 298.15 K (Hartree): -273.79562
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1777.267385322
Atomization energy at 298.15 K (kcal/mol): -1788.556899741
Atomization enthalpy at 298.15 K (kcal/mol): -1799.227062777
Atomization free energy at 298.15 K (kcal/mol): -1653.660034993