Molecule SMILES: CC1CC1(CC#C)C#C
Rotational constants A, B, C (GHz): 2.08097, 1.31169, 0.95012
Dipole moment mu (Debye): 1.2384
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1309.8733
Zero-point vibrational energy (Hartree): 0.155515
Internal energy at 0 K (Hartree): -348.676338
Internal energy at 298.15 K (Hartree): -348.666282
Enthalpy at 298.15 K (Hartree): -348.665338
Free energy at 298.15 K (Hartree): -348.711276
Heat capacity at 298.15 K (cal/mol K): 37.475
Atomization energy at 0 K (kcal/mol): -1915.57162394
Atomization energy at 298.15 K (kcal/mol): -1926.1495431531
Atomization enthalpy at 298.15 K (kcal/mol): -1936.818451171
Atomization free energy at 298.15 K (kcal/mol): -1788.4966588771