Molecule SMILES: O=C1C(CC1C#C)C#C
Rotational constants A, B, C (GHz): 3.77851, 1.03118, 0.88786
Dipole moment mu (Debye): 2.4427
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1276.3265
Zero-point vibrational energy (Hartree): 0.109221
Internal energy at 0 K (Hartree): -383.423273
Internal energy at 298.15 K (Hartree): -383.414389
Enthalpy at 298.15 K (Hartree): -383.413445
Free energy at 298.15 K (Hartree): -383.457546
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1620.78044592
Atomization energy at 298.15 K (kcal/mol): -1628.5389671961
Atomization enthalpy at 298.15 K (kcal/mol): -1636.835891194
Atomization free energy at 298.15 K (kcal/mol): -1519.7740872441