Molecule SMILES: CCC(C)C#C
Rotational constants A, B, C (GHz): 6.4208, 2.16929, 1.73642
Dipole moment mu (Debye): 0.7089
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 736.4751
Zero-point vibrational energy (Hartree): 0.14095
Internal energy at 0 K (Hartree): -234.474088
Internal energy at 298.15 K (Hartree): -234.466434
Enthalpy at 298.15 K (Hartree): -234.46549
Free energy at 298.15 K (Hartree): -234.505226
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1500.202081534
Atomization energy at 298.15 K (kcal/mol): -1509.619736606
Atomization enthalpy at 298.15 K (kcal/mol): -1518.511539136
Atomization free energy at 298.15 K (kcal/mol): -1398.123937486