Molecule SMILES: CC1OC1C#CCC#C
Rotational constants A, B, C (GHz): 3.40917, 0.741, 0.63626
Dipole moment mu (Debye): 1.5735
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1719.3471
Zero-point vibrational energy (Hartree): 0.132376
Internal energy at 0 K (Hartree): -384.60479
Internal energy at 298.15 K (Hartree): -384.59492
Enthalpy at 298.15 K (Hartree): -384.593976
Free energy at 298.15 K (Hartree): -384.641817
Heat capacity at 298.15 K (cal/mol K): 34.657
Atomization energy at 0 K (kcal/mol): -1734.341377159
Atomization energy at 298.15 K (kcal/mol): -1743.258280049
Atomization enthalpy at 298.15 K (kcal/mol): -1752.741196057
Atomization free energy at 298.15 K (kcal/mol): -1621.692216497