Molecule SMILES: CC(C#C)C1CC1
Rotational constants A, B, C (GHz): 4.23496, 1.93049, 1.42276
Dipole moment mu (Debye): 0.6542
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 875.8543
Zero-point vibrational energy (Hartree): 0.146825
Internal energy at 0 K (Hartree): -272.539307
Internal energy at 298.15 K (Hartree): -272.531433
Enthalpy at 298.15 K (Hartree): -272.530489
Free energy at 298.15 K (Hartree): -272.571161
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1637.279540057
Atomization energy at 298.15 K (kcal/mol): -1647.448323402
Atomization enthalpy at 298.15 K (kcal/mol): -1656.932494428
Atomization free energy at 298.15 K (kcal/mol): -1526.523574048