Molecule SMILES: O=C1COC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.40725, 1.58876, 1.40579
Dipole moment mu (Debye): 2.0267
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 981.5416
Zero-point vibrational energy (Hartree): 0.111485
Internal energy at 0 K (Hartree): -420.589525
Internal energy at 298.15 K (Hartree): -420.581827
Enthalpy at 298.15 K (Hartree): -420.580883
Free energy at 298.15 K (Hartree): -420.621915
Heat capacity at 298.15 K (cal/mol K): 29.235
Atomization energy at 0 K (kcal/mol): -1588.429219425
Atomization energy at 298.15 K (kcal/mol): -1596.931338866
Atomization enthalpy at 298.15 K (kcal/mol): -1605.228262864
Atomization free energy at 298.15 K (kcal/mol): -1485.98523763