Molecule SMILES: CC1C2C3C(C#C)C2C13
Rotational constants A, B, C (GHz): 4.96382, 1.04365, 0.99554
Dipole moment mu (Debye): 0.8533
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1251.1385
Zero-point vibrational energy (Hartree): 0.158594
Internal energy at 0 K (Hartree): -348.647224
Internal energy at 298.15 K (Hartree): -348.639291
Enthalpy at 298.15 K (Hartree): -348.638347
Free energy at 298.15 K (Hartree): -348.679408
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1897.302326914
Atomization energy at 298.15 K (kcal/mol): -1909.2124477341
Atomization enthalpy at 298.15 K (kcal/mol): -1919.881355752
Atomization free energy at 298.15 K (kcal/mol): -1768.4992020651