Molecule SMILES: CC#CC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.09073, 1.03503, 0.872
Dipole moment mu (Debye): 2.5396
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1341.0645
Zero-point vibrational energy (Hartree): 0.10989
Internal energy at 0 K (Hartree): -420.568297
Internal energy at 298.15 K (Hartree): -420.559529
Enthalpy at 298.15 K (Hartree): -420.558585
Free energy at 298.15 K (Hartree): -420.604056
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1575.108458373
Atomization energy at 298.15 K (kcal/mol): -1582.9391431841
Atomization enthalpy at 298.15 K (kcal/mol): -1591.236067182
Atomization free energy at 298.15 K (kcal/mol): -1474.7785543991