Molecule SMILES: CC1(CC1CC#C)C#C
Rotational constants A, B, C (GHz): 3.6543, 0.84494, 0.77597
Dipole moment mu (Debye): 0.5513
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1510.1563
Zero-point vibrational energy (Hartree): 0.155552
Internal energy at 0 K (Hartree): -348.677243
Internal energy at 298.15 K (Hartree): -348.667204
Enthalpy at 298.15 K (Hartree): -348.66626
Free energy at 298.15 K (Hartree): -348.712261
Heat capacity at 298.15 K (cal/mol K): 37.457
Atomization energy at 0 K (kcal/mol): -1916.139519585
Atomization energy at 298.15 K (kcal/mol): -1926.7281064511
Atomization enthalpy at 298.15 K (kcal/mol): -1937.397014469
Atomization free energy at 298.15 K (kcal/mol): -1789.1147552421