Molecule SMILES: OC1(COCC=C1)C#C
Rotational constants A, B, C (GHz): 2.55964, 1.37914, 1.29468
Dipole moment mu (Debye): 1.5373
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1075.5828
Zero-point vibrational energy (Hartree): 0.134465
Internal energy at 0 K (Hartree): -421.782832
Internal energy at 298.15 K (Hartree): -421.774173
Enthalpy at 298.15 K (Hartree): -421.773229
Free energy at 298.15 K (Hartree): -421.815875
Heat capacity at 298.15 K (cal/mol K): 32.945
Atomization energy at 0 K (kcal/mol): -1709.388481774
Atomization energy at 298.15 K (kcal/mol): -1719.064670554
Atomization enthalpy at 298.15 K (kcal/mol): -1728.547586562
Atomization free energy at 298.15 K (kcal/mol): -1593.983301584