Molecule SMILES: O=C1C2CC3C2C13C#C
Rotational constants A, B, C (GHz): 2.90236, 1.65125, 1.21366
Dipole moment mu (Debye): 3.5198
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1004.0759
Zero-point vibrational energy (Hartree): 0.111926
Internal energy at 0 K (Hartree): -383.425269
Internal energy at 298.15 K (Hartree): -383.417965
Enthalpy at 298.15 K (Hartree): -383.417021
Free energy at 298.15 K (Hartree): -383.456915
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1622.0329538841
Atomization energy at 298.15 K (kcal/mol): -1630.78293938
Atomization enthalpy at 298.15 K (kcal/mol): -1639.079863378
Atomization free energy at 298.15 K (kcal/mol): -1519.3781290651